2-(3-methylphenyl)ethan-1-amine hydrochloride

• ChemBase ID: 268304
• Molecular Formular: C9H14ClN
• Molecular Mass: 171.66716
• Monoisotopic Mass: 171.08147713
• SMILES: c1c(cccc1CCN)C.Cl
• Canonical SMILES: NCCc1cccc(c1)C.Cl
• InChI: InChI=1S/C9H13N.ClH/c1-8-3-2-4-9(7-8)5-6-10;/h2-4,7H,5-6,10H2,1H3;1H
• InChIKey: DRTQWHWCZWPFCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylphenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(3-methylphenyl)ethanamine hydrochloride
• Synonyms: 2-(3-methylphenyl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD08448219
• PubChem SID: 164324214
• PubChem CID: 47003273

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1090007
• LogD (pH = 7.4): -0.407185
• Log P: 1.9010968
• Molar Refractivity: 44.3276 cm^3
• Polarizability: 17.282389 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.932

Product Information

• Purity: 95%