N-benzyl-3-(pyrrolidin-1-ylmethyl)aniline

• ChemBase ID: 674610
• Molecular Formular: C18H22N2
• Molecular Mass: 266.38068
• Monoisotopic Mass: 266.17829871
• SMILES: N1(Cc2cc(NCc3ccccc3)ccc2)CCCC1
• Canonical SMILES: c1ccc(cc1)CNc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C18H22N2/c1-2-7-16(8-3-1)14-19-18-10-6-9-17(13-18)15-20-11-4-5-12-20/h1-3,6-10,13,19H,4-5,11-12,14-15H2
• InChIKey: MZJUGRDAGPNNTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-(pyrrolidin-1-ylmethyl)aniline
• IUPAC Traditional name: N-benzyl-3-(pyrrolidin-1-ylmethyl)aniline
• Synonyms: N-benzyl-3-(1-pyrrolidinylmethyl)aniline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.15035494
• LogD (pH = 7.4): 1.488542
• Log P: 3.5176914
• Molar Refractivity: 86.9481 cm^3
• Polarizability: 32.98473 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.56
• LOG S: -3.17
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 5