[1-(4-chlorophenyl)cyclobutyl]methanamine

• ChemBase ID: 76970
• Molecular Formular: C11H14ClN
• Molecular Mass: 195.68856
• Monoisotopic Mass: 195.08147713
• SMILES: NCC1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: NCC1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H14ClN/c12-10-4-2-9(3-5-10)11(8-13)6-1-7-11/h2-5H,1,6-8,13H2
• InChIKey: VJISRXVFSSVMQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-chlorophenyl)cyclobutyl]methanamine
• IUPAC Traditional name: [1-(4-chlorophenyl)cyclobutyl]methanamine
• Synonyms: [1-(4-Chlorophenyl)cyclobutyl]methylamine; 1-(4-CHLOROPHENYL)CYCLOBUTANEMETHANAMINE; [1-(4-chlorophenyl)cyclobutyl]methanamine

Database IDs

• CAS Number: 63010-09-3
• MDL Number: MFCD06213128
• PubChem SID: 162041869
• PubChem CID: 12335822

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -0.26949897
• LogD (pH = 7.4): 0.6919098
• Log P: 2.7155366
• Molar Refractivity: 55.7597 cm^3
• Polarizability: 22.114845 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.139

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 98%