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

• ChemBase ID: 297563
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: CC(C)NCC(c1ccccc1OC)O
• Canonical SMILES: COc1ccccc1C(CNC(C)C)O
• InChI: InChI=1S/C12H19NO2/c1-9(2)13-8-11(14)10-6-4-5-7-12(10)15-3/h4-7,9,11,13-14H,8H2,1-3H3
• InChIKey: RLJUZSQHQRIUSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-2-[(propan-2-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-(isopropylamino)-1-(2-methoxyphenyl)ethanol
• Synonyms: 2-Isopropylamino-1-(2-methoxyphenyl)ethanol; 2-异丙基氨基-1-(2-甲氧基苯基)乙醇

Database IDs

• CAS Number: 23299-28-7
• MDL Number: MFCD08060962
• PubChem SID: 180683094
• PubChem CID: 24208809

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6465162
• LogD (pH = 7.4): -0.5048002
• Log P: 1.5169715
• Molar Refractivity: 60.8991 cm^3
• Polarizability: 24.195679 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.877765

PROPERTIES

Safety Information

• 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