4-{[(butan-2-yl)(cyclopentyl)amino]methyl}benzonitrile

• ChemBase ID: 631107
• Molecular Formular: C17H24N2
• Molecular Mass: 256.38586
• Monoisotopic Mass: 256.19394878
• SMILES: N(Cc1ccc(C#N)cc1)(C1CCCC1)C(CC)C
• Canonical SMILES: CCC(N(C1CCCC1)Cc1ccc(cc1)C#N)C
• InChI: InChI=1S/C17H24N2/c1-3-14(2)19(17-6-4-5-7-17)13-16-10-8-15(12-18)9-11-16/h8-11,14,17H,3-7,13H2,1-2H3
• InChIKey: PKURFUSOFHEYHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(butan-2-yl)(cyclopentyl)amino]methyl}benzonitrile
• IUPAC Traditional name: 4-{[cyclopentyl(sec-butyl)amino]methyl}benzonitrile
• Synonyms: 4-{[sec-butyl(cyclopentyl)amino]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.93576884
• LogD (pH = 7.4): 1.5158253
• Log P: 4.421346
• Molar Refractivity: 80.4269 cm^3
• Polarizability: 31.417028 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.25
• LOG S: -3.96
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 5