2-[(2-methylpropyl)amino]-1-phenylethan-1-ol

• ChemBase ID: 276233
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: N(CC(c1ccccc1)O)CC(C)C
• Canonical SMILES: OC(c1ccccc1)CNCC(C)C
• InChI: InChI=1S/C12H19NO/c1-10(2)8-13-9-12(14)11-6-4-3-5-7-11/h3-7,10,12-14H,8-9H2,1-2H3
• InChIKey: UERFLMOOWGTPDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05263330
• PubChem SID: 164332143
• PubChem CID: 3939463

CALCULATED PROPERTIES

• Acid pKa: 14.121051
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0620863
• LogD (pH = 7.4): -0.22035457
• Log P: 2.145563
• Molar Refractivity: 59.0127 cm^3
• Polarizability: 23.54526 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 2.036

Product Information

• Purity: 95%