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

• ChemBase ID: 282665
• Molecular Formular: C10H13Cl2N
• Molecular Mass: 218.12292
• Monoisotopic Mass: 217.04250478
• SMILES: C1(c2cc(Cl)ccc2)CC(C1)N.Cl
• Canonical SMILES: NC1CC(C1)c1cccc(c1)Cl.Cl
• InChI: InChI=1S/C10H12ClN.ClH/c11-9-3-1-2-7(4-9)8-5-10(12)6-8;/h1-4,8,10H,5-6,12H2;1H
• InChIKey: JVHUFRDIUPBUHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20441641
• PubChem SID: 180668196
• PubChem CID: 54595458

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7109175
• LogD (pH = 7.4): -0.1992937
• Log P: 2.3095422
• Molar Refractivity: 51.1794 cm^3
• Polarizability: 20.274761 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): 2.37

Product Information

• Purity: 95%