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

• ChemBase ID: 245039
• Molecular Formular: C10H13N3
• Molecular Mass: 175.23032
• Monoisotopic Mass: 175.11094743
• SMILES: c1(nc2c(n1CC)ccc(c2)C)N
• Canonical SMILES: CCn1c(N)nc2c1ccc(c2)C
• InChI: InChI=1S/C10H13N3/c1-3-13-9-5-4-7(2)6-8(9)12-10(13)11/h4-6H,3H2,1-2H3,(H2,11,12)
• InChIKey: PUJYJVOXWBLSSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-methyl-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 1-ethyl-5-methyl-1,3-benzodiazol-2-amine
• Synonyms: 1-ethyl-5-methyl-1H-1,3-benzodiazol-2-amine

Database IDs

• MDL Number: MFCD12111746
• PubChem SID: 164300949
• PubChem CID: 43661573

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7931472
• LogD (pH = 7.4): 1.3256711
• Log P: 2.2087336
• Molar Refractivity: 53.8287 cm^3
• Polarizability: 21.175121 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.324

Product Information

• Purity: 95%