2-[(dimethylamino)methyl]phenol hydrochloride

• ChemBase ID: 54757
• Molecular Formular: C9H14ClNO
• Molecular Mass: 187.66656
• Monoisotopic Mass: 187.07639175
• SMILES: c1(CN(C)C)c(O)cccc1.Cl
• Canonical SMILES: CN(Cc1ccccc1O)C.Cl
• InChI: InChI=1S/C9H13NO.ClH/c1-10(2)7-8-5-3-4-6-9(8)11;/h3-6,11H,7H2,1-2H3;1H
• InChIKey: CDKBMGVNKAKAPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dimethylamino)methyl]phenol hydrochloride
• IUPAC Traditional name: 2-[(dimethylamino)methyl]phenol hydrochloride
• Synonyms: 2-[(Dimethylamino)methyl]phenol hydrochloride

Database IDs

• CAS Number: 25338-54-9
• MDL Number: MFCD08109275
• PubChem SID: 162059520
• PubChem CID: 168357

CALCULATED PROPERTIES

• Acid pKa: 8.26933
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6112201
• LogD (pH = 7.4): -0.083058216
• Log P: 0.6825702
• Molar Refractivity: 46.5816 cm^3
• Polarizability: 17.99281 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false