3-(4-chlorophenyl)-4-methylpentan-1-amine

• ChemBase ID: 122016
• Molecular Formular: C12H18ClN
• Molecular Mass: 211.73102
• Monoisotopic Mass: 211.11277726
• SMILES: c1(C(C(C)C)CCN)ccc(cc1)Cl
• Canonical SMILES: NCCC(c1ccc(cc1)Cl)C(C)C
• InChI: InChI=1S/C12H18ClN/c1-9(2)12(7-8-14)10-3-5-11(13)6-4-10/h3-6,9,12H,7-8,14H2,1-2H3
• InChIKey: XLAJWRHAMNVGTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-4-methylpentan-1-amine
• IUPAC Traditional name: 3-(4-chlorophenyl)-4-methylpentan-1-amine
• Synonyms: 3-(4-chlorophenyl)-4-methylpentan-1-amine

Database IDs

• PubChem SID: 162216369
• PubChem CID: 16394756

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.43516296
• LogD (pH = 7.4): 0.9634197
• Log P: 3.4548957
• Molar Refractivity: 62.3904 cm^3
• Polarizability: 24.695051 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true