ECMDB: N-Methylphenylethanolamine (ECMDB24068) (M2MDB006185)

Identification Taxonomy Physical Properties Biological Properties Spectra Concentrations Links References XML

Record Information

Version

2.0

Creation Date

2015-09-08 17:48:55 -0600

Update Date

2015-09-08 17:48:55 -0600

Secondary Accession Numbers

ECMDB24068

Identification

Name:

N-Methylphenylethanolamine

Description

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms:

Value	Source
(+-)-alpha-((Methylamino)methyl)benzenemethanol	ChEBI
(+-)-Halostachine	ChEBI
alpha-[(Methylamino)methyl]-benzyl alcohol	Kegg
(+-)-a-((Methylamino)methyl)benzenemethanol	Generator
(+-)-Α-((methylamino)methyl)benzenemethanol	Generator
a-[(Methylamino)methyl]-benzyl alcohol	Generator
Α-[(methylamino)methyl]-benzyl alcohol	Generator
MPEOA	MeSH
N-Methylphenylethanolamine hydrochloride	MeSH
N-Methylphenylethanolamine hydrochloride, (+-)-isomer	MeSH
N-Methylphenylethanolamine, (+-)-isomer	MeSH
N-Methylphenylethanolamine, (R)-isomer	MeSH
2-(methylamino)-1-Phenylethanol	HMDB
2-methylamino-1-Phenylethanol	HMDB
alpha-((methylamino)Methyl)-DL-benzyl alcohol	HMDB
alpha-(Methylaminomethyl)benzyl alcohol	HMDB
DL-alpha-(Methylaminomethyl)benzyl alcohol	HMDB
Halostachine	HMDB

Chemical Formula:

C₉H₁₃NO

Weight:

Average: 151.2056
Monoisotopic: 151.099714043

InChI Key:

ZCTYHONEGJTYQV-UHFFFAOYSA-N

InChI:

InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3

CAS number:

Not Available

IUPAC Name:

2-(methylamino)-1-phenylethan-1-ol

Traditional IUPAC Name:

halostachine

SMILES:

CNCC(O)C1=CC=CC=C1

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Aralkylamines

Alternative Parents

Substituents

Aralkylamine
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
1,2-aminoalcohol
Secondary amine
Secondary aliphatic amine
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Aromatic alcohol
Organooxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenylethanolamines (CHEBI:16913 )
alkaloid (CHEBI:16913 )

Physical Properties

State:

Not Available

Charge:

Melting point:

Not Available

Experimental Properties:

Property	Value	Source

Predicted Properties

Property	Value	Source
Water Solubility	19.1 g/L	ALOGPS
logP	0.73	ALOGPS
logP	0.9	ChemAxon
logS	-0.9	ALOGPS
pKa (Strongest Acidic)	14.12	ChemAxon
pKa (Strongest Basic)	9.43	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	32.26 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	45.27 m³·mol⁻¹	ChemAxon
Polarizability	17.26 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Biological Properties

Cellular Locations:

Cytoplasm

Reactions:

SMPDB Pathways:

Not Available

KEGG Pathways:

Not Available

EcoCyc Pathways:

Not Available

Concentrations

Not Available

Spectra

Spectra:

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0fbl-3900000000-3679c2e020c8e555350d	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-014i-0900000000-26f7b8d9b9810cdaec56	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0fbl-3900000000-3679c2e020c8e555350d	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-014i-0900000000-26f7b8d9b9810cdaec56	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9200000000-fa15efabc5997da6e3d2	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0006-9310000000-f429ae967f272b568609	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f89-0900000000-b348599f4b04bdf562c4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f89-0900000000-f90dd7fab94626e11828	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zfr-7900000000-f9602e64157769f32898	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-811f3df9a97a473ef173	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f89-2900000000-dea7a6b68785d129c556	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-9500000000-1250d1db8db14b171869	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ufr-3900000000-0f2b52640015d34b8f97	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fb9-8900000000-e361fe87072f77e77c4d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fbc-9600000000-cedaced89cfcbb8f5289	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-3900000000-61e18a02be7d3706c2a2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9100000000-89cd36302e4945d395eb	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-bf697c44241fe58f470e	View in MoNA
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer

References

References:

Not Available

Synthesis Reference:

Not Available

Material Safety Data Sheet (MSDS)

Not Available

Links

External Links:

Resource	Link
CHEBI ID	16913
HMDB ID	HMDB0001387
Pubchem Compound ID	913
Kegg ID	C03711
ChemSpider ID	889
Wikipedia ID	Halostachine
BioCyc ID	Not Available

N-Methylphenylethanolamine (ECMDB24068) (M2MDB006185)

Structure for #<Compound:0xae2685c8>