4-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-methylbutanamide

• ChemBase ID: 504295
• Molecular Formular: C15H23ClN2O
• Molecular Mass: 282.80892
• Monoisotopic Mass: 282.14989105
• SMILES: C(=O)(N(CCN(C)C)C)CCCc1ccc(Cl)cc1
• Canonical SMILES: CN(CCN(C(=O)CCCc1ccc(cc1)Cl)C)C
• InChI: InChI=1S/C15H23ClN2O/c1-17(2)11-12-18(3)15(19)6-4-5-13-7-9-14(16)10-8-13/h7-10H,4-6,11-12H2,1-3H3
• InChIKey: GHBGTSSCKFMQCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-methylbutanamide
• IUPAC Traditional name: 4-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-methylbutanamide
• Synonyms: 4-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-methylbutanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.09184268
• LogD (pH = 7.4): 1.6633974
• Log P: 2.76323
• Molar Refractivity: 81.0071 cm^3
• Polarizability: 31.495125 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.63
• LOG S: -3.51
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 7