4-(4-chlorophenyl)butan-1-amine

• ChemBase ID: 804235
• Molecular Formular: C10H14ClN
• Molecular Mass: 183.67786
• Monoisotopic Mass: 183.08147713
• SMILES: C(CCCc1ccc(cc1)Cl)N
• Canonical SMILES: NCCCCc1ccc(cc1)Cl
• InChI: InChI=1S/C10H14ClN/c11-10-6-4-9(5-7-10)3-1-2-8-12/h4-7H,1-3,8,12H2
• InChIKey: DBRKOJIBBAJAII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)butan-1-amine
• IUPAC Traditional name: 对氯苯丁胺
• Synonyms: 4-(4-CHLOROPHENYL)BUTAN-1-AMINE

Database IDs

• CAS Number: 63998-62-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.14312372
• LogD (pH = 7.4): 0.27685842
• Log P: 2.8808575
• Molar Refractivity: 53.2932 cm^3
• Polarizability: 21.00599 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%