1-(2-chlorophenyl)cyclobutan-1-amine hydrochloride

• ChemBase ID: 90669
• Molecular Formular: C10H13Cl2N
• Molecular Mass: 218.12292
• Monoisotopic Mass: 217.04250478
• SMILES: Cl.NC1(c2c(cccc2)Cl)CCC1
• Canonical SMILES: Clc1ccccc1C1(N)CCC1.Cl
• InChI: InChI=1S/C10H12ClN.ClH/c11-9-5-2-1-4-8(9)10(12)6-3-7-10;/h1-2,4-5H,3,6-7,12H2;1H
• InChIKey: KKBTUTICMYPLQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)cyclobutan-1-amine hydrochloride
• IUPAC Traditional name: 1-(2-chlorophenyl)cyclobutan-1-amine hydrochloride
• Synonyms: 1-Amino-1-(2-chlorophenyl)cyclobutane hydrochloride; 1-(1-Aminocyclobut-1-yl)-2-chlorobenzene hydrochloride; 1-(2-Chlorophenyl)cyclobutan-1-amine hydrochloride

Database IDs

• PubChem SID: 162104859
• PubChem CID: 53256946

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.45576528
• LogD (pH = 7.4): 0.44273815
• Log P: 2.5369608
• Molar Refractivity: 51.038 cm^3
• Polarizability: 20.354647 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful