N-({3-[1-(dimethylamino)ethyl]phenyl}methyl)-N-(pyridin-2-ylmethyl)cyclopropanamine

• ChemBase ID: 552897
• Molecular Formular: C20H27N3
• Molecular Mass: 309.44848
• Monoisotopic Mass: 309.22049788
• SMILES: N(C1CC1)(Cc1cc(C(N(C)C)C)ccc1)Cc1ncccc1
• Canonical SMILES: CN(C(c1cccc(c1)CN(C1CC1)Cc1ccccn1)C)C
• InChI: InChI=1S/C20H27N3/c1-16(22(2)3)18-8-6-7-17(13-18)14-23(20-10-11-20)15-19-9-4-5-12-21-19/h4-9,12-13,16,20H,10-11,14-15H2,1-3H3
• InChIKey: IHJZNJZQNVXHHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[1-(dimethylamino)ethyl]phenyl}methyl)-N-(pyridin-2-ylmethyl)cyclopropanamine
• IUPAC Traditional name: N-({3-[1-(dimethylamino)ethyl]phenyl}methyl)-N-(pyridin-2-ylmethyl)cyclopropanamine
• Synonyms: N-{3-[1-(dimethylamino)ethyl]benzyl}-N-(pyridin-2-ylmethyl)cyclopropanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6414102
• LogD (pH = 7.4): 1.3321239
• Log P: 3.3264515
• Molar Refractivity: 96.7069 cm^3
• Polarizability: 37.983765 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.83
• LOG S: -1.57
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 7