[2,4,6-trimethyl-3-({[(2S)-3-methylbutan-2-yl]amino}methyl)phenyl]methanol

• ChemBase ID: 717780
• Molecular Formular: C16H27NO
• Molecular Mass: 249.39168
• Monoisotopic Mass: 249.20926449
• SMILES: c1(c(c(cc(c1CO)C)C)CN[C@H](C(C)C)C)C
• Canonical SMILES: OCc1c(C)cc(c(c1C)CN[C@H](C(C)C)C)C
• InChI: InChI=1S/C16H27NO/c1-10(2)14(6)17-8-15-11(3)7-12(4)16(9-18)13(15)5/h7,10,14,17-18H,8-9H2,1-6H3/t14-/m0/s1
• InChIKey: XSMWVYAGSXZNGQ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,4,6-trimethyl-3-({[(2S)-3-methylbutan-2-yl]amino}methyl)phenyl]methanol
• IUPAC Traditional name: [2,4,6-trimethyl-3-({[(2S)-3-methylbutan-2-yl]amino}methyl)phenyl]methanol
• Synonyms: [3-({[(1S)-1,2-dimethylpropyl]amino}methyl)-2,4,6-trimethylphenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.066617
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.73670644
• LogD (pH = 7.4): 1.264248
• Log P: 3.9653873
• Molar Refractivity: 79.4085 cm^3
• Polarizability: 30.68677 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.58
• LOG S: -3.07
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5