2-[4-(dimethylamino)phenyl]-2-{[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl](methyl)amino}acetonitrile

• ChemBase ID: 210900
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: N([C@@H]([C@@H](c1ccccc1)O)C)(C(C#N)c1ccc(N(C)C)cc1)C
• Canonical SMILES: C[C@H]([C@@H](c1ccccc1)O)N(C(c1ccc(cc1)N(C)C)C#N)C
• InChI: InChI=1S/C20H25N3O/c1-15(20(24)17-8-6-5-7-9-17)23(4)19(14-21)16-10-12-18(13-11-16)22(2)3/h5-13,15,19-20,24H,1-4H3/t15-,19?,20+/m1/s1
• InChIKey: RRPOCDAPMNTDOP-XGNLNOIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dimethylamino)phenyl]-2-{[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl](methyl)amino}acetonitrile
• IUPAC Traditional name: 2-[4-(dimethylamino)phenyl]-2-{[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl](methyl)amino}acetonitrile

Database IDs

• PubChem SID: 164266810
• PubChem CID: 16403547

CALCULATED PROPERTIES

• Acid pKa: 13.864878
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.876731
• LogD (pH = 7.4): 3.2736804
• Log P: 3.2812881
• Molar Refractivity: 98.8324 cm^3
• Polarizability: 37.79338 Å^3
• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds