4-[2-(butylamino)-1-hydroxyethyl]phenol

• ChemBase ID: 130317
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: OC(c1ccc(O)cc1)CNCCCC
• Canonical SMILES: CCCCNCC(c1ccc(cc1)O)O
• InChI: InChI=1S/C12H19NO2/c1-2-3-8-13-9-12(15)10-4-6-11(14)7-5-10/h4-7,12-15H,2-3,8-9H2,1H3
• InChIKey: RDUHXGIIUDVSHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(butylamino)-1-hydroxyethyl]phenol
• IUPAC Traditional name: vasculat
• Synonyms: Bamethan

Database IDs

• CAS Number: 3703-79-5
• PubChem SID: 162224596
• PubChem CID: 2292
• ATC CODE: C04AA31
• Chemspider ID: 2204
• Unique Ingredient Identifier: Y08ZFJ9TFK
• Wikipedia Title: Bamethan

CALCULATED PROPERTIES

• Acid pKa: 9.196921
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.2678983
• LogD (pH = 7.4): -0.27689
• Log P: 1.1426792
• Molar Refractivity: 61.123 cm^3
• Polarizability: 24.122568 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true