[4-(dimethylamino)phenyl]methanol hydrochloride

• ChemBase ID: 78533
• Molecular Formular: C9H14ClNO
• Molecular Mass: 187.66656
• Monoisotopic Mass: 187.07639175
• SMILES: OCc1ccc(cc1)N(C)C.Cl
• Canonical SMILES: OCc1ccc(cc1)N(C)C.Cl
• InChI: InChI=1S/C9H13NO.ClH/c1-10(2)9-5-3-8(7-11)4-6-9;/h3-6,11H,7H2,1-2H3;1H
• InChIKey: FJVCUTBIDFYEHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(dimethylamino)phenyl]methanol hydrochloride
• IUPAC Traditional name: [4-(dimethylamino)phenyl]methanol hydrochloride
• Synonyms: N,N-Dimethyl-4-(hydroxymethyl)aniline hydrochloride; 4-(Dimethylamino)benzyl alcohol hydrochloride 97%

Database IDs

• PubChem SID: 162104440
• PubChem CID: 51341971

CALCULATED PROPERTIES

• Acid pKa: 15.147011
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2350434
• LogD (pH = 7.4): 1.3128519
• Log P: 1.3139399
• Molar Refractivity: 47.3025 cm^3
• Polarizability: 17.609655 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant