[3-(diphenylamino)-2-hydroxypropyl](methyl)amine

• ChemBase ID: 17060
• Molecular Formular: C16H20N2O
• Molecular Mass: 256.3428
• Monoisotopic Mass: 256.15756327
• SMILES: N(c1ccccc1)(c1ccccc1)CC(CNC)O
• Canonical SMILES: CNCC(CN(c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C16H20N2O/c1-17-12-16(19)13-18(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17,19H,12-13H2,1H3
• InChIKey: YENJFIYRYULCHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(diphenylamino)-2-hydroxypropyl](methyl)amine
• IUPAC Traditional name: [3-(diphenylamino)-2-hydroxypropyl](methyl)amine
• Synonyms: 1-Diphenylamino-3-methylamino-propan-2-ol

Database IDs

• MDL Number: MFCD06011066
• PubChem SID: 160980367
• PubChem CID: 3159307

CALCULATED PROPERTIES

• Acid pKa: 14.497629
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5136633
• LogD (pH = 7.4): 0.66206306
• Log P: 2.6421094
• Molar Refractivity: 78.1278 cm^3
• Polarizability: 30.606792 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false