2-ethyl-1-methyl-1H-1,3-benzodiazol-5-amine

• ChemBase ID: 17803
• Molecular Formular: C10H13N3
• Molecular Mass: 175.23032
• Monoisotopic Mass: 175.11094743
• SMILES: c12c(n(c(n1)CC)C)ccc(c2)N
• Canonical SMILES: CCc1nc2c(n1C)ccc(c2)N
• InChI: InChI=1S/C10H13N3/c1-3-10-12-8-6-7(11)4-5-9(8)13(10)2/h4-6H,3,11H2,1-2H3
• InChIKey: QCMZNESQQDSNIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1-methyl-1H-1,3-benzodiazol-5-amine
• IUPAC Traditional name: 2-ethyl-1-methyl-1,3-benzodiazol-5-amine
• Synonyms: 2-Ethyl-1-methyl-1H-benzoimidazol-5-ylamine; 2-ethyl-1-methyl-1H-benzimidazol-5-amine

Database IDs

• CAS Number: 323584-32-3
• MDL Number: MFCD07186559
• PubChem SID: 160981110
• PubChem CID: 6496001

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.13296199
• LogD (pH = 7.4): 1.105931
• Log P: 1.4778547
• Molar Refractivity: 53.6332 cm^3
• Polarizability: 21.174498 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false