3-[5-(2-aminoethyl)-2-methoxyphenyl]benzonitrile

• ChemBase ID: 467545
• Molecular Formular: C16H16N2O
• Molecular Mass: 252.31104
• Monoisotopic Mass: 252.12626314
• SMILES: c1(c2cc(C#N)ccc2)c(ccc(c1)CCN)OC
• Canonical SMILES: NCCc1ccc(c(c1)c1cccc(c1)C#N)OC
• InChI: InChI=1S/C16H16N2O/c1-19-16-6-5-12(7-8-17)10-15(16)14-4-2-3-13(9-14)11-18/h2-6,9-10H,7-8,17H2,1H3
• InChIKey: CKXPPFHSGUGGQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2-aminoethyl)-2-methoxyphenyl]benzonitrile
• IUPAC Traditional name: 3-[5-(2-aminoethyl)-2-methoxyphenyl]benzonitrile
• Synonyms: 5'-(2-aminoethyl)-2'-methoxybiphenyl-3-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27748662
• LogD (pH = 7.4): 0.41371247
• Log P: 2.7333257
• Molar Refractivity: 76.6074 cm^3
• Polarizability: 30.833725 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.18
• LOG S: -2.16
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 4