2-[(4-methylphenyl)amino]ethan-1-ol

• ChemBase ID: 12937
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: c1c(ccc(c1)NCCO)C
• Canonical SMILES: OCCNc1ccc(cc1)C
• InChI: InChI=1S/C9H13NO/c1-8-2-4-9(5-3-8)10-6-7-11/h2-5,10-11H,6-7H2,1H3
• InChIKey: YVJVQYNIANZFFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methylphenyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(4-methylphenyl)amino]ethanol
• Synonyms: 2-p-Tolylamino-ethanol

Database IDs

• MDL Number: MFCD00043535
• PubChem SID: 160976244
• PubChem CID: 220008

CALCULATED PROPERTIES

• Acid pKa: 15.588412
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2137053
• LogD (pH = 7.4): 1.2685964
• Log P: 1.2693434
• Molar Refractivity: 47.5853 cm^3
• Polarizability: 17.537271 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false