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

• ChemBase ID: 248146
• Molecular Formular: C9H14ClN
• Molecular Mass: 171.66716
• Monoisotopic Mass: 171.08147713
• SMILES: c1(cc(ccc1)C)[C@@H](N)C.Cl
• Canonical SMILES: Cc1cccc(c1)[C@@H](N)C.Cl
• InChI: InChI=1S/C9H13N.ClH/c1-7-4-3-5-9(6-7)8(2)10;/h3-6,8H,10H2,1-2H3;1H/t8-;/m0./s1
• InChIKey: UGZRFRLOFJGHSK-QRPNPIFTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11101252
• PubChem SID: 164304056
• PubChem CID: 44828507

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.9798743
• LogD (pH = 7.4): -0.26066512
• Log P: 2.0290108
• Molar Refractivity: 43.9914 cm^3
• Polarizability: 17.36113 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 1.902

Product Information

• Purity: 95%