3-{[(cyclopropylmethyl)(propan-2-yl)amino]methyl}benzonitrile

• ChemBase ID: 446835
• Molecular Formular: C15H20N2
• Molecular Mass: 228.3327
• Monoisotopic Mass: 228.16264865
• SMILES: N(CC1CC1)(Cc1cc(C#N)ccc1)C(C)C
• Canonical SMILES: N#Cc1cccc(c1)CN(C(C)C)CC1CC1
• InChI: InChI=1S/C15H20N2/c1-12(2)17(10-13-6-7-13)11-15-5-3-4-14(8-15)9-16/h3-5,8,12-13H,6-7,10-11H2,1-2H3
• InChIKey: JGZFZHASZZEPLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(cyclopropylmethyl)(propan-2-yl)amino]methyl}benzonitrile
• IUPAC Traditional name: 3-{[(cyclopropylmethyl)(isopropyl)amino]methyl}benzonitrile
• Synonyms: 3-{[(cyclopropylmethyl)(isopropyl)amino]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.115254894
• LogD (pH = 7.4): 0.9381117
• Log P: 3.324699
• Molar Refractivity: 71.4317 cm^3
• Polarizability: 27.723831 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: 3.19
• LOG S: -2.85
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 5