2-{[4-(4-methoxyphenyl)butan-2-yl]amino}hexan-1-ol

• ChemBase ID: 555303
• Molecular Formular: C17H29NO2
• Molecular Mass: 279.41766
• Monoisotopic Mass: 279.21982917
• SMILES: N(C(CCc1ccc(cc1)OC)C)C(CO)CCCC
• Canonical SMILES: CCCCC(NC(CCc1ccc(cc1)OC)C)CO
• InChI: InChI=1S/C17H29NO2/c1-4-5-6-16(13-19)18-14(2)7-8-15-9-11-17(20-3)12-10-15/h9-12,14,16,18-19H,4-8,13H2,1-3H3
• InChIKey: DJAQQGSUEOJESA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(4-methoxyphenyl)butan-2-yl]amino}hexan-1-ol
• IUPAC Traditional name: 2-{[4-(4-methoxyphenyl)butan-2-yl]amino}hexan-1-ol
• Synonyms: 2-{[3-(4-methoxyphenyl)-1-methylpropyl]amino}-1-hexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.120186
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.43924308
• LogD (pH = 7.4): 1.0846658
• Log P: 3.661861
• Molar Refractivity: 83.9811 cm^3
• Polarizability: 33.345562 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.61
• LOG S: -3.31
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 10