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

• ChemBase ID: 90671
• Molecular Formular: C10H13Cl2N
• Molecular Mass: 218.12292
• Monoisotopic Mass: 217.04250478
• SMILES: NC1(c2cc(ccc2)Cl)CCC1.Cl
• Canonical SMILES: Clc1cccc(c1)C1(N)CCC1.Cl
• InChI: InChI=1S/C10H12ClN.ClH/c11-9-4-1-3-8(7-9)10(12)5-2-6-10;/h1,3-4,7H,2,5-6,12H2;1H
• InChIKey: CHXWZDHUSNSLLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)cyclobutan-1-amine hydrochloride
• IUPAC Traditional name: 1-(3-chlorophenyl)cyclobutan-1-amine hydrochloride
• Synonyms: 1-Amino-1-(3-chlorophenyl)cyclobutane hydrochloride; 1-(1-Aminocyclobut-1-yl)-3-chlorobenzene hydrochloride; 1-(3-Chlorophenyl)cyclobutan-1-amine hydrochloride

Database IDs

• PubChem SID: 162104789
• PubChem CID: 53256949

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.46768308
• LogD (pH = 7.4): 0.30702013
• Log P: 2.5369608
• Molar Refractivity: 51.038 cm^3
• Polarizability: 20.349922 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful