(3S)-3-(dimethylamino)-3-phenylpropan-1-ol

• ChemBase ID: 293909
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: OCC[C@H](N(C)C)c1ccccc1
• Canonical SMILES: OCC[C@@H](c1ccccc1)N(C)C
• InChI: InChI=1S/C11H17NO/c1-12(2)11(8-9-13)10-6-4-3-5-7-10/h3-7,11,13H,8-9H2,1-2H3/t11-/m0/s1
• InChIKey: LPTVKPNWVGBWSU-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-(dimethylamino)-3-phenylpropan-1-ol
• IUPAC Traditional name: (3S)-3-(dimethylamino)-3-phenylpropan-1-ol
• Synonyms: (S)-3-(Dimethylamino)-3-phenylpropan-1-ol

Database IDs

• CAS Number: 82769-75-3
• PubChem SID: 180679440
• PubChem CID: 12520912

CALCULATED PROPERTIES

• Acid pKa: 15.912199
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8270139
• LogD (pH = 7.4): -0.20793709
• Log P: 1.3442674
• Molar Refractivity: 55.4286 cm^3
• Polarizability: 21.70091 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%