1-(4-chlorophenyl)cyclobutan-1-amine

• ChemBase ID: 263194
• Molecular Formular: C10H12ClN
• Molecular Mass: 181.66198
• Monoisotopic Mass: 181.06582707
• SMILES: C1(c2ccc(cc2)Cl)(N)CCC1
• Canonical SMILES: NC1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H12ClN/c11-9-4-2-8(3-5-9)10(12)6-1-7-10/h2-5H,1,6-7,12H2
• InChIKey: BIUYXIXKGQWDNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)cyclobutan-1-amine
• IUPAC Traditional name: 1-(4-chlorophenyl)cyclobutan-1-amine
• Synonyms: 1-(4-chlorophenyl)cyclobutan-1-amine; 1-(4-CHLOROPHENYL)CYCLOBUTANAMINE

Database IDs

• CAS Number: 75095-80-6
• MDL Number: MFCD09904023
• PubChem SID: 164319104
• PubChem CID: 22456202

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.47125453
• LogD (pH = 7.4): 0.2572455
• Log P: 2.5369608
• Molar Refractivity: 51.038 cm^3
• Polarizability: 20.349216 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.71

Product Information

• Purity: 95%; 98%