(1R,2R)-2-[methyl(pentyl)amino]-1-phenylpropan-1-ol

• ChemBase ID: 189557
• Molecular Formular: C15H25NO
• Molecular Mass: 235.3651
• Monoisotopic Mass: 235.19361443
• SMILES: [C@H]([C@H](N(CCCCC)C)C)(c1ccccc1)O
• Canonical SMILES: CCCCCN([C@@H]([C@@H](c1ccccc1)O)C)C
• InChI: InChI=1S/C15H25NO/c1-4-5-9-12-16(3)13(2)15(17)14-10-7-6-8-11-14/h6-8,10-11,13,15,17H,4-5,9,12H2,1-3H3/t13-,15+/m1/s1
• InChIKey: OOBZDMZDFWDBRU-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-2-[methyl(pentyl)amino]-1-phenylpropan-1-ol
• IUPAC Traditional name: (1R,2R)-2-[methyl(pentyl)amino]-1-phenylpropan-1-ol

Database IDs

• PubChem SID: 164245467
• PubChem CID: 1558583

CALCULATED PROPERTIES

• Acid pKa: 13.881849
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.10589857
• LogD (pH = 7.4): 1.4511776
• Log P: 3.4693503
• Molar Refractivity: 73.4566 cm^3
• Polarizability: 29.084688 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds