4-[(5-methylhexan-2-yl)amino]adamantan-1-ol

• ChemBase ID: 442862
• Molecular Formular: C17H31NO
• Molecular Mass: 265.43414
• Monoisotopic Mass: 265.24056462
• SMILES: C1(C2CC3(CC1CC(C2)C3)O)NC(CCC(C)C)C
• Canonical SMILES: CC(CCC(NC1C2CC3CC1CC(C2)(C3)O)C)C
• InChI: InChI=1S/C17H31NO/c1-11(2)4-5-12(3)18-16-14-6-13-7-15(16)10-17(19,8-13)9-14/h11-16,18-19H,4-10H2,1-3H3
• InChIKey: GMJNVAYGMAZLDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-methylhexan-2-yl)amino]adamantan-1-ol
• IUPAC Traditional name: 4-[(5-methylhexan-2-yl)amino]adamantan-1-ol
• Synonyms: 4-[(1,4-dimethylpentyl)amino]-1-adamantanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.750391
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.099773124
• LogD (pH = 7.4): 0.05998761
• Log P: 3.1397786
• Molar Refractivity: 79.2677 cm^3
• Polarizability: 32.01432 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: 2.88
• LOG S: -2.59
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5