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

• ChemBase ID: 279447
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: C(C(c1ccccc1)O)CN(C)C
• Canonical SMILES: OC(c1ccccc1)CCN(C)C
• InChI: InChI=1S/C11H17NO/c1-12(2)9-8-11(13)10-6-4-3-5-7-10/h3-7,11,13H,8-9H2,1-2H3
• InChIKey: VELGOYBSKBKQFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)-1-phenylpropan-1-ol
• IUPAC Traditional name: 3-(dimethylamino)-1-phenylpropan-1-ol
• Synonyms: 3-(dimethylamino)-1-phenylpropan-1-ol; N,N-DIMETHYL-3-PHENYL-3-HYDROXYPROPYLAMINE

Database IDs

• CAS Number: 60577-28-8; 36296-95-4
• MDL Number: MFCD00091135
• PubChem SID: 164335357
• PubChem CID: 110665

CALCULATED PROPERTIES

• Acid pKa: 14.443531
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8290664
• LogD (pH = 7.4): -0.21165276
• Log P: 1.3442674
• Molar Refractivity: 55.4286 cm^3
• Polarizability: 21.699127 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.479

Product Information

• Purity: 95%; 95+%; 98%