1-(4-chlorophenyl)butan-2-amine

• ChemBase ID: 125424
• Molecular Formular: C10H14ClN
• Molecular Mass: 183.67786
• Monoisotopic Mass: 183.08147713
• SMILES: Clc1ccc(cc1)CC(N)CC
• Canonical SMILES: CCC(Cc1ccc(cc1)Cl)N
• InChI: InChI=1S/C10H14ClN/c1-2-10(12)7-8-3-5-9(11)6-4-8/h3-6,10H,2,7,12H2,1H3
• InChIKey: BDZUAWTZJXBMLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)butan-2-amine
• IUPAC Traditional name: 4-chlorophenylisobutylamine
• Synonyms: 4-Chlorophenylisobutylamine

Database IDs

• CAS Number: 2275-64-1
• PubChem SID: 162219774
• PubChem CID: 150989
• Chemspider ID: 133083
• Wikipedia Title: 4-Chlorophenylisobutylamine

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.088758126
• LogD (pH = 7.4): 0.4430058
• Log P: 2.9308176
• Molar Refractivity: 53.034 cm^3
• Polarizability: 21.005486 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled (but may be covered under the Federal Analogue Act in the United States and under similar bills in other countries)