3-(4-chlorophenyl)propan-1-amine hydrochloride

• ChemBase ID: 266761
• Molecular Formular: C9H13Cl2N
• Molecular Mass: 206.11222
• Monoisotopic Mass: 205.04250478
• SMILES: c1(Cl)ccc(cc1)CCCN.Cl
• Canonical SMILES: NCCCc1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C9H12ClN.ClH/c10-9-5-3-8(4-6-9)2-1-7-11;/h3-6H,1-2,7,11H2;1H
• InChIKey: IBNPOJOHLSRYPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)propan-1-amine hydrochloride
• IUPAC Traditional name: 3-(4-chlorophenyl)propan-1-amine hydrochloride
• Synonyms: 3-(4-chlorophenyl)propan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD07644635
• PubChem SID: 164322671
• PubChem CID: 22248811

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.58370066
• LogD (pH = 7.4): -0.061243586
• Log P: 2.4362888
• Molar Refractivity: 48.6922 cm^3
• Polarizability: 19.161594 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 2.525

Product Information

• Purity: 95%