2-[(dimethylamino)methyl]-3-hydroxy-3-phenylpropanenitrile

• ChemBase ID: 256283
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: C(C#N)(C(c1ccccc1)O)CN(C)C
• Canonical SMILES: OC(C(CN(C)C)C#N)c1ccccc1
• InChI: InChI=1S/C12H16N2O/c1-14(2)9-11(8-13)12(15)10-6-4-3-5-7-10/h3-7,11-12,15H,9H2,1-2H3
• InChIKey: WCZVTQMRUOZDCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dimethylamino)methyl]-3-hydroxy-3-phenylpropanenitrile
• IUPAC Traditional name: 2-[(dimethylamino)methyl]-3-hydroxy-3-phenylpropanenitrile
• Synonyms: 2-[(dimethylamino)methyl]-3-hydroxy-3-phenylpropanenitrile

Database IDs

• MDL Number: MFCD10686836
• PubChem SID: 164312193
• PubChem CID: 12610646

CALCULATED PROPERTIES

• Acid pKa: 13.571424
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.030376134
• LogD (pH = 7.4): 0.96514714
• Log P: 1.0095696
• Molar Refractivity: 60.3834 cm^3
• Polarizability: 23.362509 Å^3
• Polar Surface Area: 47.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.267

Product Information

• Purity: 95%