3-(dimethylamino)-4-methylphenol

• ChemBase ID: 55940
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: c1(cc(ccc1C)O)N(C)C
• Canonical SMILES: Oc1ccc(c(c1)N(C)C)C
• InChI: InChI=1S/C9H13NO/c1-7-4-5-8(11)6-9(7)10(2)3/h4-6,11H,1-3H3
• InChIKey: ZQFUXWBKBSWKON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)-4-methylphenol
• IUPAC Traditional name: 3-(dimethylamino)-4-methylphenol
• Synonyms: 3-(Dimethylamino)-4-methylphenol

Database IDs

• CAS Number: 119-31-3
• MDL Number: MFCD08361738
• PubChem SID: 162060703
• PubChem CID: 8389

CALCULATED PROPERTIES

• Acid pKa: 10.112881
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2751048
• LogD (pH = 7.4): 2.2901008
• Log P: 2.2911458
• Molar Refractivity: 47.5087 cm^3
• Polarizability: 17.521172 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false