2-{[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl](methyl)amino}acetonitrile

• ChemBase ID: 183622
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: N#CCN([C@@H]([C@@H](c1ccccc1)O)C)C
• Canonical SMILES: N#CCN([C@@H]([C@@H](c1ccccc1)O)C)C
• InChI: InChI=1S/C12H16N2O/c1-10(14(2)9-8-13)12(15)11-6-4-3-5-7-11/h3-7,10,12,15H,9H2,1-2H3/t10-,12+/m1/s1
• InChIKey: HNYFAXKSWRDTSJ-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl](methyl)amino}acetonitrile
• IUPAC Traditional name: 2-{[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl](methyl)amino}acetonitrile

Database IDs

• PubChem SID: 164239532
• PubChem CID: 5420868

CALCULATED PROPERTIES

• Acid pKa: 13.87978
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1023947
• LogD (pH = 7.4): 1.2348356
• Log P: 1.2368149
• Molar Refractivity: 60.0459 cm^3
• Polarizability: 23.36248 Å^3
• Polar Surface Area: 47.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds