1-[2-(diethylamino)ethyl]-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 57086
• Molecular Formular: C13H20N4
• Molecular Mass: 232.3247
• Monoisotopic Mass: 232.16879666
• SMILES: c1ccc2n(c(nc2c1)N)CCN(CC)CC
• Canonical SMILES: CCN(CCn1c(N)nc2c1cccc2)CC
• InChI: InChI=1S/C13H20N4/c1-3-16(4-2)9-10-17-12-8-6-5-7-11(12)15-13(17)14/h5-8H,3-4,9-10H2,1-2H3,(H2,14,15)
• InChIKey: LNQFKLQTSNFJIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(diethylamino)ethyl]-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 1-[2-(diethylamino)ethyl]-1,3-benzodiazol-2-amine
• Synonyms: 1-[2-(Diethylamino)ethyl]-1H-benzimidazol-2-amine; 1-(2-Diethylamino-ethyl)-1H-benzoimidazol-2-ylamine

Database IDs

• CAS Number: 38652-79-8
• MDL Number: MFCD00179018
• PubChem SID: 162061849
• PubChem CID: 559474

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5935376
• LogD (pH = 7.4): -0.44574538
• Log P: 2.0707645
• Molar Refractivity: 71.5552 cm^3
• Polarizability: 28.31657 Å^3
• Polar Surface Area: 47.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Partition Coefficient: 1.932
• Hydrophobicity(logP): 2.474

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%