({4-[1-(dimethylamino)ethyl]phenyl}methyl)({2-[(dimethylamino)methyl]phenyl}methyl)methylamine

• ChemBase ID: 406944
• Molecular Formular: C22H33N3
• Molecular Mass: 339.51752
• Monoisotopic Mass: 339.26744807
• SMILES: c1(c(CN(C)C)cccc1)CN(Cc1ccc(C(N(C)C)C)cc1)C
• Canonical SMILES: CN(Cc1ccccc1CN(C)C)Cc1ccc(cc1)C(N(C)C)C
• InChI: InChI=1S/C22H33N3/c1-18(24(4)5)20-13-11-19(12-14-20)15-25(6)17-22-10-8-7-9-21(22)16-23(2)3/h7-14,18H,15-17H2,1-6H3
• InChIKey: LTEYKKQVMWWNRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({4-[1-(dimethylamino)ethyl]phenyl}methyl)({2-[(dimethylamino)methyl]phenyl}methyl)methylamine
• IUPAC Traditional name: ({4-[1-(dimethylamino)ethyl]phenyl}methyl)({2-[(dimethylamino)methyl]phenyl}methyl)methylamine
• Synonyms: 1-(4-{[{2-[(dimethylamino)methyl]benzyl}(methyl)amino]methyl}phenyl)-N,N-dimethylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -5.270632
• LogD (pH = 7.4): -0.40728515
• Log P: 3.9384842
• Molar Refractivity: 110.7175 cm^3
• Polarizability: 43.031048 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.89
• LOG S: -3.99
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 8