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

• ChemBase ID: 189607
• Molecular Formular: C14H23NO
• Molecular Mass: 221.33852
• Monoisotopic Mass: 221.17796436
• SMILES: [C@H]([C@H](N(CCCC)C)C)(c1ccccc1)O
• Canonical SMILES: CCCCN([C@@H]([C@@H](c1ccccc1)O)C)C
• InChI: InChI=1S/C14H23NO/c1-4-5-11-15(3)12(2)14(16)13-9-7-6-8-10-13/h6-10,12,14,16H,4-5,11H2,1-3H3/t12-,14+/m1/s1
• InChIKey: FJIKJFWKVKMDTN-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245517
• PubChem CID: 1557061

CALCULATED PROPERTIES

• Acid pKa: 13.881849
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.33877984
• LogD (pH = 7.4): 1.0062224
• Log P: 3.0247817
• Molar Refractivity: 68.8556 cm^3
• Polarizability: 27.238127 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds