3-(methylamino)-1-phenylpropan-1-ol

• ChemBase ID: 74819
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: OC(c1ccccc1)CCNC
• Canonical SMILES: CNCCC(c1ccccc1)O
• InChI: InChI=1S/C10H15NO/c1-11-8-7-10(12)9-5-3-2-4-6-9/h2-6,10-12H,7-8H2,1H3
• InChIKey: XXSDCGNHLFVSET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylamino)-1-phenylpropan-1-ol
• IUPAC Traditional name: 3-(methylamino)-1-phenylpropan-1-ol
• Synonyms: 3-Methylamino-1-phenylpropanol; α-[2-(Methylamino)ethyl]benzyl alcohol; 3-HYDROXY-N-METHYL-3-PHENYL-PROPYLAMINE; (±)-N-Methyl-3-hydroxy-3-phenylpropylamine; 3-(Methylamino)-1-phenyl-1-propanol; 3-Hydroxy-N-methyl-3-phenylpropylamine; 3-Methylamino-1-phenylpropanol; N-(3-Hydroxy-3-phenylpropyl)methylamine; N-Methyl-3-hydroxy-3-phenylpropylamine; N-Methyl-3-phenyl-3-hydroxypropylamine; α-[2-(Methylamino)ethyl]benzenemethanol; N-Methyl-N-(3-hydroxy-3-phenylpropyl)amine; α-[2-(Methylamino)ethyl]benzyl Alcohol; α-[2-(甲胺基)乙基]苯甲醇

Database IDs

• CAS Number: 345-78-8; 42142-52-9
• EC Number: 255-679-8
• MDL Number: MFCD00674078
• PubChem SID: 24870072; 162039737
• PubChem CID: 2733989

CALCULATED PROPERTIES

• Acid pKa: 14.443988
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2359195
• LogD (pH = 7.4): -1.2982535
• Log P: 0.96121943
• Molar Refractivity: 50.1339 cm^3
• Polarizability: 19.852947 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-64 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: C6H5CH(CH2CH2NHCH3)OH

DETAILS

Sigma Aldrich - 463477

Packaging
1, 10 g in glass bottle

Toronto Research Chemicals - M286120

α-[2-(Methylamino)ethyl]benzyl Alcohol is an aromatic amino alcohol used as an initiator in radical addition reactions with tetrahalomethanes.

REFERENCES

• Tarkhanova, I.G. et al.: Russ. Chem. Bull., 55, 1624 (2006)
• Tarkhanova, I.G. et al.: Kin. Catal., 48, 711 (2006)