2-methyl-6-[(4-phenylbutan-2-yl)amino]heptan-2-ol

• ChemBase ID: 680368
• Molecular Formular: C18H31NO
• Molecular Mass: 277.44484
• Monoisotopic Mass: 277.24056462
• SMILES: N(C(CCc1ccccc1)C)C(CCCC(O)(C)C)C
• Canonical SMILES: CC(NC(CCCC(O)(C)C)C)CCc1ccccc1
• InChI: InChI=1S/C18H31NO/c1-15(9-8-14-18(3,4)20)19-16(2)12-13-17-10-6-5-7-11-17/h5-7,10-11,15-16,19-20H,8-9,12-14H2,1-4H3
• InChIKey: UXDWWQJZZSFTDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-[(4-phenylbutan-2-yl)amino]heptan-2-ol
• IUPAC Traditional name: 2-methyl-6-[(4-phenylbutan-2-yl)amino]heptan-2-ol
• Synonyms: 2-methyl-6-[(1-methyl-3-phenylpropyl)amino]-2-heptanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.53074
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.89021987
• LogD (pH = 7.4): 1.181474
• Log P: 4.1269155
• Molar Refractivity: 86.9599 cm^3
• Polarizability: 34.550465 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.41
• LOG S: -3.13
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 9