2-(3-{[methyl({[1-(propan-2-yl)piperidin-3-yl]methyl})amino]methyl}phenyl)ethan-1-amine

• ChemBase ID: 862903
• Molecular Formular: C19H33N3
• Molecular Mass: 303.48542
• Monoisotopic Mass: 303.26744807
• SMILES: N1(CC(CN(Cc2cc(ccc2)CCN)C)CCC1)C(C)C
• Canonical SMILES: NCCc1cccc(c1)CN(CC1CCCN(C1)C(C)C)C
• InChI: InChI=1S/C19H33N3/c1-16(2)22-11-5-8-19(15-22)14-21(3)13-18-7-4-6-17(12-18)9-10-20/h4,6-7,12,16,19H,5,8-11,13-15,20H2,1-3H3
• InChIKey: OGVNLJAHNQVZND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[methyl({[1-(propan-2-yl)piperidin-3-yl]methyl})amino]methyl}phenyl)ethan-1-amine
• IUPAC Traditional name: 2-[3-({[(1-isopropylpiperidin-3-yl)methyl](methyl)amino}methyl)phenyl]ethanamine
• Synonyms: 2-(3-{[[(1-isopropyl-3-piperidinyl)methyl](methyl)amino]methyl}phenyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -6.176825
• LogD (pH = 7.4): -3.037225
• Log P: 2.6314187
• Molar Refractivity: 97.1668 cm^3
• Polarizability: 38.115665 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.93
• LOG S: -2.91
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 7