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

• ChemBase ID: 235446
• Molecular Formular: C9H14ClN
• Molecular Mass: 171.66716
• Monoisotopic Mass: 171.08147713
• SMILES: c1(c(CCN)cccc1)C.Cl
• Canonical SMILES: NCCc1ccccc1C.Cl
• InChI: InChI=1S/C9H13N.ClH/c1-8-4-2-3-5-9(8)6-7-10;/h2-5H,6-7,10H2,1H3;1H
• InChIKey: DQLZLKLLQGKKFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylphenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: benzeneethanamine, 2-methyl- hydrochloride
• Synonyms: 2-(2-methylphenyl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD21647853
• PubChem SID: 164291356
• PubChem CID: 60150300

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1094118
• LogD (pH = 7.4): -0.41366762
• Log P: 1.9010968
• Molar Refractivity: 44.3276 cm^3
• Polarizability: 17.282352 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.882

Product Information

• Purity: 95%