(2R)-2-[(5-methylhexan-2-yl)amino]-3-phenylpropan-1-ol

• ChemBase ID: 671527
• Molecular Formular: C16H27NO
• Molecular Mass: 249.39168
• Monoisotopic Mass: 249.20926449
• SMILES: N([C@H](Cc1ccccc1)CO)C(CCC(C)C)C
• Canonical SMILES: OC[C@@H](Cc1ccccc1)NC(CCC(C)C)C
• InChI: InChI=1S/C16H27NO/c1-13(2)9-10-14(3)17-16(12-18)11-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3/t14?,16-/m1/s1
• InChIKey: IRBQRYUZSPJWGP-BZSJEYESSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(5-methylhexan-2-yl)amino]-3-phenylpropan-1-ol
• IUPAC Traditional name: (2R)-2-[(5-methylhexan-2-yl)amino]-3-phenylpropan-1-ol
• Synonyms: (2R)-2-[(1,4-dimethylpentyl)amino]-3-phenyl-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.108861
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.44657803
• LogD (pH = 7.4): 1.1985674
• Log P: 3.6619828
• Molar Refractivity: 77.4655 cm^3
• Polarizability: 30.856121 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.71
• LOG S: -3.18
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 8