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

• ChemBase ID: 260014
• Molecular Formular: C12H18ClN
• Molecular Mass: 211.73102
• Monoisotopic Mass: 211.11277726
• SMILES: c1(C(CCC(C)C)N)ccc(cc1)Cl
• Canonical SMILES: NC(c1ccc(cc1)Cl)CCC(C)C
• InChI: InChI=1S/C12H18ClN/c1-9(2)3-8-12(14)10-4-6-11(13)7-5-10/h4-7,9,12H,3,8,14H2,1-2H3
• InChIKey: QHNPJGHTRDIJKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11116711
• PubChem SID: 164315924
• PubChem CID: 43096678

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.813481
• LogD (pH = 7.4): 1.5858829
• Log P: 3.818313
• Molar Refractivity: 62.0296 cm^3
• Polarizability: 24.773697 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.102

Product Information

• Purity: 95%