1-[benzyl(methyl)amino]-3-{4-[(butylamino)methyl]phenoxy}propan-2-ol

• ChemBase ID: 467089
• Molecular Formular: C22H32N2O2
• Molecular Mass: 356.50168
• Monoisotopic Mass: 356.24637827
• SMILES: N(CC(COc1ccc(cc1)CNCCCC)O)(Cc1ccccc1)C
• Canonical SMILES: CCCCNCc1ccc(cc1)OCC(CN(Cc1ccccc1)C)O
• InChI: InChI=1S/C22H32N2O2/c1-3-4-14-23-15-19-10-12-22(13-11-19)26-18-21(25)17-24(2)16-20-8-6-5-7-9-20/h5-13,21,23,25H,3-4,14-18H2,1-2H3
• InChIKey: UDNGYFMMSDPYQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[benzyl(methyl)amino]-3-{4-[(butylamino)methyl]phenoxy}propan-2-ol
• IUPAC Traditional name: 1-[benzyl(methyl)amino]-3-{4-[(butylamino)methyl]phenoxy}propan-2-ol
• Synonyms: 1-[benzyl(methyl)amino]-3-{4-[(butylamino)methyl]phenoxy}-2-propanol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 12
• Lipinski's Rule of Five: true
• Acid pKa: 14.079058
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3165348
• LogD (pH = 7.4): 0.25977266
• Log P: 3.810605
• Molar Refractivity: 108.237 cm^3
• Polarizability: 42.721344 Å^3
• Polar Surface Area: 44.73 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 10
• H Acceptors: 4
• H Donor: 2
• Log P: 4.15
• LOG S: -2.82
• Polar Surface Area: 44.73 Å^2