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

• ChemBase ID: 30248
• Molecular Formular: C10H14ClN
• Molecular Mass: 183.67786
• Monoisotopic Mass: 183.08147713
• SMILES: c1(Cl)ccc(CCC(N)C)cc1
• Canonical SMILES: CC(CCc1ccc(cc1)Cl)N
• InChI: InChI=1S/C10H14ClN/c1-8(12)2-3-9-4-6-10(11)7-5-9/h4-8H,2-3,12H2,1H3
• InChIKey: FYNLOGUCRBHVEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)butan-2-amine
• IUPAC Traditional name: 4-(4-chlorophenyl)butan-2-amine
• Synonyms: 3-(4-Chloro-phenyl)-1-methyl-propylamine

Database IDs

• MDL Number: MFCD07391225
• PubChem SID: 160993555
• PubChem CID: 6486732

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.1723925
• LogD (pH = 7.4): 0.20872158
• Log P: 2.8528638
• Molar Refractivity: 53.111 cm^3
• Polarizability: 21.005955 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false