(2R)-2-phenyl-1-[(propan-2-yl)amino]propan-2-ol hydrochloride

• ChemBase ID: 183167
• Molecular Formular: C12H20ClNO
• Molecular Mass: 229.7463
• Monoisotopic Mass: 229.12334195
• SMILES: [C@@](CNC(C)C)(c1ccccc1)(O)C.Cl
• Canonical SMILES: CC(NC[C@@](c1ccccc1)(O)C)C.Cl
• InChI: InChI=1S/C12H19NO.ClH/c1-10(2)13-9-12(3,14)11-7-5-4-6-8-11;/h4-8,10,13-14H,9H2,1-3H3;1H/t12-;/m0./s1
• InChIKey: JDZAYJXUWDJTNQ-YDALLXLXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-phenyl-1-[(propan-2-yl)amino]propan-2-ol hydrochloride
• IUPAC Traditional name: (2R)-1-(isopropylamino)-2-phenylpropan-2-ol hydrochloride

Database IDs

• PubChem SID: 164239077
• PubChem CID: 52993290

CALCULATED PROPERTIES

• Acid pKa: 13.958273
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.246181
• LogD (pH = 7.4): -0.34459645
• Log P: 1.9552194
• Molar Refractivity: 59.0741 cm^3
• Polarizability: 23.54481 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds