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

• ChemBase ID: 118701
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: c1(nc2c(n1CC)cccc2)NCCCO
• Canonical SMILES: OCCCNc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C12H17N3O/c1-2-15-11-7-4-3-6-10(11)14-12(15)13-8-5-9-16/h3-4,6-7,16H,2,5,8-9H2,1H3,(H,13,14)
• InChIKey: XZQRZLSYXRJVPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 631843-69-1
• MDL Number: MFCD05987832
• PubChem SID: 162102977
• PubChem CID: 2952462

CALCULATED PROPERTIES

• Acid pKa: 15.933
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.28306034
• LogD (pH = 7.4): 1.2724111
• Log P: 1.3668739
• Molar Refractivity: 65.4386 cm^3
• Polarizability: 25.532784 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.781
• Hydrophobicity(logP): 2.236

Product Information

• Purity: 95%; 95+%