1,2-diethyl-1H-1,3-benzodiazol-5-amine

• ChemBase ID: 18390
• Molecular Formular: C11H15N3
• Molecular Mass: 189.2569
• Monoisotopic Mass: 189.1265975
• SMILES: n1c(n(c2c1cc(cc2)N)CC)CC
• Canonical SMILES: CCn1c(CC)nc2c1ccc(c2)N
• InChI: InChI=1S/C11H15N3/c1-3-11-13-9-7-8(12)5-6-10(9)14(11)4-2/h5-7H,3-4,12H2,1-2H3
• InChIKey: MJDXJHDSARIXRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-diethyl-1H-1,3-benzodiazol-5-amine
• IUPAC Traditional name: 1,2-diethyl-1,3-benzodiazol-5-amine
• Synonyms: 1,2-Diethyl-1H-benzoimidazol-5-ylamine; 1,2-diethyl-1H-benzimidazol-5-amine

Database IDs

• MDL Number: MFCD08056116
• PubChem SID: 160981697
• PubChem CID: 6485579

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.49414253
• LogD (pH = 7.4): 1.475738
• Log P: 1.8346627
• Molar Refractivity: 58.3818 cm^3
• Polarizability: 23.021154 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false