4-(2-aminopropyl)benzene-1,2-diol

• ChemBase ID: 125718
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: Oc1ccc(cc1O)CC(N)C
• Canonical SMILES: CC(Cc1ccc(c(c1)O)O)N
• InChI: InChI=1S/C9H13NO2/c1-6(10)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4,10H2,1H3
• InChIKey: KSRGADMGIRTXAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminopropyl)benzene-1,2-diol
• IUPAC Traditional name: α-methyldopamine
• Synonyms: Alpha-Methyldopamine

Database IDs

• CAS Number: 555-64-6
• PubChem SID: 162220068
• PubChem CID: 17005
• CHEMBL: 28278
• Chemspider ID: 16110
• Wikipedia Title: Alpha-Methyldopamine

CALCULATED PROPERTIES

• Acid pKa: 10.1716585
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.8158394
• LogD (pH = 7.4): -1.1611546
• Log P: 0.3957082
• Molar Refractivity: 47.667 cm^3
• Polarizability: 18.507736 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true