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

• ChemBase ID: 18294
• Molecular Formular: C10H14ClN3
• Molecular Mass: 211.69126
• Monoisotopic Mass: 211.08762514
• SMILES: n1c(n(c2c1cc(cc2)N)CC)C.Cl
• Canonical SMILES: CCn1c(C)nc2c1ccc(c2)N.Cl
• InChI: InChI=1S/C10H13N3.ClH/c1-3-13-7(2)12-9-6-8(11)4-5-10(9)13;/h4-6H,3,11H2,1-2H3;1H
• InChIKey: LFTMVTBKCXZUHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 20982-18-7
• MDL Number: MFCD03939015
• PubChem SID: 160981601
• PubChem CID: 16192642

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.22679465
• LogD (pH = 7.4): 0.7062198
• Log P: 1.1341268
• Molar Refractivity: 53.7549 cm^3
• Polarizability: 21.174627 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