2-[(1-ethyl-1H-1,3-benzodiazol-2-yl)amino]ethan-1-ol

• ChemBase ID: 118700
• Molecular Formular: C11H15N3O
• Molecular Mass: 205.2563
• Monoisotopic Mass: 205.12151212
• SMILES: c1(nc2c(n1CC)cccc2)NCCO
• Canonical SMILES: OCCNc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C11H15N3O/c1-2-14-10-6-4-3-5-9(10)13-11(14)12-7-8-15/h3-6,15H,2,7-8H2,1H3,(H,12,13)
• InChIKey: QHZCFFWOJSZWPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-ethyl-1H-1,3-benzodiazol-2-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(1-ethyl-1,3-benzodiazol-2-yl)amino]ethanol
• Synonyms: 2-[(1-Ethyl-1H-benzimidazol-2-yl)amino]ethanol; 2-[(1-ethyl-1H-1,3-benzodiazol-2-yl)amino]ethan-1-ol

Database IDs

• CAS Number: 86978-98-5
• MDL Number: MFCD04374076
• PubChem SID: 162103169
• PubChem CID: 2772474

CALCULATED PROPERTIES

• Acid pKa: 15.583468
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.23058254
• LogD (pH = 7.4): 1.2151636
• Log P: 1.3069141
• Molar Refractivity: 60.5732 cm^3
• Polarizability: 23.687742 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.339
• Hydrophobicity(logP): 1.868

Product Information

• Purity: 95%; 95+%