2-[(2,2-dimethylpropyl)amino]-1-phenylethan-1-ol hydrochloride

• ChemBase ID: 275755
• Molecular Formular: C13H22ClNO
• Molecular Mass: 243.77288
• Monoisotopic Mass: 243.13899201
• SMILES: N(CC(C)(C)C)CC(c1ccccc1)O.Cl
• Canonical SMILES: OC(c1ccccc1)CNCC(C)(C)C.Cl
• InChI: InChI=1S/C13H21NO.ClH/c1-13(2,3)10-14-9-12(15)11-7-5-4-6-8-11;/h4-8,12,14-15H,9-10H2,1-3H3;1H
• InChIKey: MTMWJWXZLYESFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,2-dimethylpropyl)amino]-1-phenylethan-1-ol hydrochloride
• IUPAC Traditional name: 2-[(2,2-dimethylpropyl)amino]-1-phenylethanol hydrochloride
• Synonyms: 2-[(2,2-dimethylpropyl)amino]-1-phenylethan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD18917412
• PubChem SID: 164331665
• PubChem CID: 54593846

CALCULATED PROPERTIES

• Acid pKa: 14.120939
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.6766303
• LogD (pH = 7.4): 0.23551618
• Log P: 2.5235636
• Molar Refractivity: 63.4108 cm^3
• Polarizability: 25.391672 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 2.435

Product Information

• Purity: 95%