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

• ChemBase ID: 808728
• Molecular Formular: C9H12ClN
• Molecular Mass: 169.65128
• Monoisotopic Mass: 169.06582707
• SMILES: NCCCc1cc(ccc1)Cl
• Canonical SMILES: NCCCc1cccc(c1)Cl
• InChI: InChI=1S/C9H12ClN/c10-9-5-1-3-8(7-9)4-2-6-11/h1,3,5,7H,2,4,6,11H2
• InChIKey: DWCPCBZNAUDRIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorophenyl)propan-1-amine
• IUPAC Traditional name: 3-(3-chlorophenyl)propan-1-amine
• Synonyms: 3-(3-CHLORO-PHENYL)-PROPYLAMINE

Database IDs

• CAS Number: 18655-49-7

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

Product Information

• Purity: 98%