2-(benzylamino)-2-(2H3)methyl(3,3,3-2H3)propan-1-ol

• ChemBase ID: 161393
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: c1ccccc1CNC(CO)(C)C
• Canonical SMILES: OCC(NCc1ccccc1)(C)C
• InChI: InChI=1S/C11H17NO/c1-11(2,9-13)12-8-10-6-4-3-5-7-10/h3-7,12-13H,8-9H2,1-2H3
• InChIKey: JIDHEIXSIHNMCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)-2-(^2H₃)methyl(3,3,3-^2H₃)propan-1-ol
• IUPAC Traditional name: 2-(benzylamino)-2-(^2H₃)methyl(3,3,3-^2H₃)propan-1-ol
• Synonyms: 2-Methyl-2-[(phenylmethyl)amino]-1-propanol-d6; (Benzyl)(2-hydroxy-1,1-dimethylethyl)amine-d6; 2-Benzylamino-2-methyl-1-propanol-d6

Database IDs

• PubChem SID: 162255528
• PubChem CID: 45038238

CALCULATED PROPERTIES

• Acid pKa: 14.794594
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6117336
• LogD (pH = 7.4): -0.41409138
• Log P: 1.5386443
• Molar Refractivity: 54.6553 cm^3
• Polarizability: 21.701447 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Colourless Liquid