4-amino-2,2-dimethyl-3-phenylbutan-1-ol

• ChemBase ID: 241760
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: C(C(c1ccccc1)CN)(CO)(C)C
• Canonical SMILES: NCC(C(CO)(C)C)c1ccccc1
• InChI: InChI=1S/C12H19NO/c1-12(2,9-14)11(8-13)10-6-4-3-5-7-10/h3-7,11,14H,8-9,13H2,1-2H3
• InChIKey: QGAUISZPZZWZBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2,2-dimethyl-3-phenylbutan-1-ol
• IUPAC Traditional name: 4-amino-2,2-dimethyl-3-phenylbutan-1-ol
• Synonyms: 4-amino-2,2-dimethyl-3-phenylbutan-1-ol

Database IDs

• MDL Number: MFCD22565916
• PubChem SID: 164297670
• PubChem CID: 71756865

CALCULATED PROPERTIES

• Acid pKa: 15.105574
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4828957
• LogD (pH = 7.4): -0.5319715
• Log P: 1.503512
• Molar Refractivity: 59.1574 cm^3
• Polarizability: 23.469185 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 1.172

Product Information

• Purity: 95%