3-({[(3-chlorophenyl)methyl]amino}methyl)-N,N-dimethylpyridin-2-amine

• ChemBase ID: 668095
• Molecular Formular: C15H18ClN3
• Molecular Mass: 275.77652
• Monoisotopic Mass: 275.11892527
• SMILES: c1(c(CNCc2cc(Cl)ccc2)cccn1)N(C)C
• Canonical SMILES: Clc1cccc(c1)CNCc1cccnc1N(C)C
• InChI: InChI=1S/C15H18ClN3/c1-19(2)15-13(6-4-8-18-15)11-17-10-12-5-3-7-14(16)9-12/h3-9,17H,10-11H2,1-2H3
• InChIKey: VFYLWUKBUUCSFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(3-chlorophenyl)methyl]amino}methyl)-N,N-dimethylpyridin-2-amine
• IUPAC Traditional name: 3-({[(3-chlorophenyl)methyl]amino}methyl)-N,N-dimethylpyridin-2-amine
• Synonyms: 3-{[(3-chlorobenzyl)amino]methyl}-N,N-dimethyl-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6499393
• LogD (pH = 7.4): 2.4182699
• Log P: 3.3449414
• Molar Refractivity: 81.3086 cm^3
• Polarizability: 30.913477 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.6
• LOG S: -3.18
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 4