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

• ChemBase ID: 265523
• Molecular Formular: C9H13Cl2N
• Molecular Mass: 206.11222
• Monoisotopic Mass: 205.04250478
• SMILES: c1c(Cl)cccc1CCCN.Cl
• Canonical SMILES: NCCCc1cccc(c1)Cl.Cl
• InChI: InChI=1S/C9H12ClN.ClH/c10-9-5-1-3-8(7-9)4-2-6-11;/h1,3,5,7H,2,4,6,11H2;1H
• InChIKey: KSZPERJIKHHCIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705778
• PubChem SID: 164321433
• PubChem CID: 47002427

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.58370066
• LogD (pH = 7.4): -0.061243452
• Log P: 2.4362888
• Molar Refractivity: 48.6922 cm^3
• Polarizability: 19.164597 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 2.525

Product Information

• Purity: 95%