3-(2-chlorophenyl)propan-1-amine hydrochloride

• ChemBase ID: 271861
• Molecular Formular: C9H13Cl2N
• Molecular Mass: 206.11222
• Monoisotopic Mass: 205.04250478
• SMILES: c1(c(CCCN)cccc1)Cl.Cl
• Canonical SMILES: NCCCc1ccccc1Cl.Cl
• InChI: InChI=1S/C9H12ClN.ClH/c10-9-6-2-1-4-8(9)5-3-7-11;/h1-2,4,6H,3,5,7,11H2;1H
• InChIKey: DPTRHEYYVHFJLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)propan-1-amine hydrochloride
• IUPAC Traditional name: 3-(2-chlorophenyl)propan-1-amine hydrochloride
• Synonyms: 3-(2-chlorophenyl)propan-1-amine hydrochloride; [3-(2-chlorophenyl)propyl]amine hydrochloride

Database IDs

• MDL Number: MFCD18089438
• PubChem SID: 164327771
• PubChem CID: 50988727

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5836999
• LogD (pH = 7.4): -0.061225403
• Log P: 2.4362888
• Molar Refractivity: 48.6922 cm^3
• Polarizability: 19.164833 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.525

Product Information

• Purity: 95%