N-[(2,5-dimethylphenyl)methyl]-N-(pyridin-2-ylmethyl)cyclopropanamine

• ChemBase ID: 674951
• Molecular Formular: C18H22N2
• Molecular Mass: 266.38068
• Monoisotopic Mass: 266.17829871
• SMILES: N(C1CC1)(Cc1c(ccc(c1)C)C)Cc1ncccc1
• Canonical SMILES: Cc1ccc(c(c1)CN(C1CC1)Cc1ccccn1)C
• InChI: InChI=1S/C18H22N2/c1-14-6-7-15(2)16(11-14)12-20(18-8-9-18)13-17-5-3-4-10-19-17/h3-7,10-11,18H,8-9,12-13H2,1-2H3
• InChIKey: KLYYIXXBPFCUND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,5-dimethylphenyl)methyl]-N-(pyridin-2-ylmethyl)cyclopropanamine
• IUPAC Traditional name: N-[(2,5-dimethylphenyl)methyl]-N-(pyridin-2-ylmethyl)cyclopropanamine
• Synonyms: N-(2,5-dimethylbenzyl)-N-(pyridin-2-ylmethyl)cyclopropanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.012364
• LogD (pH = 7.4): 3.645832
• Log P: 3.9953225
• Molar Refractivity: 83.8278 cm^3
• Polarizability: 32.615906 Å^3
• Polar Surface Area: 16.13 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: 3.64
• LOG S: -1.94
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 5