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

• ChemBase ID: 297607
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: CC(C)NCC(c1ccccc1)O
• Canonical SMILES: OC(c1ccccc1)CNC(C)C
• InChI: InChI=1S/C11H17NO/c1-9(2)12-8-11(13)10-6-4-3-5-7-10/h3-7,9,11-13H,8H2,1-2H3
• InChIKey: YANYGOBZUASRHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-2-[(propan-2-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-(isopropylamino)-1-phenylethanol
• Synonyms: 2-Isopropylamino-1-phenylethanol; 2-(异丙基氨基)-1-苯基乙醇

Database IDs

• CAS Number: 4164-21-0
• MDL Number: MFCD01732724
• PubChem SID: 180683138
• PubChem CID: 20119

CALCULATED PROPERTIES

• Acid pKa: 14.120407
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5114588
• LogD (pH = 7.4): -0.49371797
• Log P: 1.6746427
• Molar Refractivity: 54.4359 cm^3
• Polarizability: 21.69895 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: DO8500000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A