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

• ChemBase ID: 190260
• Molecular Formular: C18H21N3O
• Molecular Mass: 295.37884
• Monoisotopic Mass: 295.16846231
• SMILES: N([C@@H]([C@@H](c1ccccc1)O)C)(C(C#N)c1ccc(N)cc1)C
• Canonical SMILES: N#CC(N([C@@H]([C@@H](c1ccccc1)O)C)C)c1ccc(cc1)N
• InChI: InChI=1S/C18H21N3O/c1-13(18(22)15-6-4-3-5-7-15)21(2)17(12-19)14-8-10-16(20)11-9-14/h3-11,13,17-18,22H,20H2,1-2H3/t13-,17?,18+/m1/s1
• InChIKey: ZZYJDAMABKFMEP-ODPJWBIYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246170
• PubChem CID: 16397478

CALCULATED PROPERTIES

• Acid pKa: 13.866045
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9731454
• LogD (pH = 7.4): 2.33717
• Log P: 2.3443184
• Molar Refractivity: 89.1042 cm^3
• Polarizability: 34.104473 Å^3
• Polar Surface Area: 73.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds