4-[2-(dimethylamino)ethyl]benzene-1,2-diol

• ChemBase ID: 128491
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: CN(C)CCc1cc(c(cc1)O)O
• Canonical SMILES: CN(CCc1ccc(c(c1)O)O)C
• InChI: InChI=1S/C10H15NO2/c1-11(2)6-5-8-3-4-9(12)10(13)7-8/h3-4,7,12-13H,5-6H2,1-2H3
• InChIKey: XJTVXBWTYZCUJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(dimethylamino)ethyl]benzene-1,2-diol
• IUPAC Traditional name: 4-[2-(dimethylamino)ethyl]benzene-1,2-diol
• Synonyms: N,N-Dimethyldopamine

Database IDs

• CAS Number: 21581-37-3
• PubChem SID: 162222798
• PubChem CID: 152427
• Chemspider ID: 134342
• Wikipedia Title: N,N-Dimethyldopamine

CALCULATED PROPERTIES

• Acid pKa: 9.741245
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6800369
• LogD (pH = 7.4): -0.17759511
• Log P: 1.0448291
• Molar Refractivity: 53.3175 cm^3
• Polarizability: 20.349558 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: colorless