1-methyl-2-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-5-amine hydrochloride

• ChemBase ID: 120779
• Molecular Formular: C13H19ClN4O
• Molecular Mass: 282.76916
• Monoisotopic Mass: 282.12473893
• SMILES: c1(nc2c(n1C)ccc(c2)N)CN1CCOCC1.Cl
• Canonical SMILES: Nc1ccc2c(c1)nc(n2C)CN1CCOCC1.Cl
• InChI: InChI=1S/C13H18N4O.ClH/c1-16-12-3-2-10(14)8-11(12)15-13(16)9-17-4-6-18-7-5-17;/h2-3,8H,4-7,9,14H2,1H3;1H
• InChIKey: CVRUGQLCFUSHMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-5-amine hydrochloride
• IUPAC Traditional name: 1-methyl-2-(morpholin-4-ylmethyl)-1,3-benzodiazol-5-amine hydrochloride
• Synonyms: 1-methyl-2-(morpholinomethyl)-1H-benzo[d]imidazol-5-amine hydrochloride

Database IDs

• PubChem SID: 162215132
• PubChem CID: 56723887

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4815018
• LogD (pH = 7.4): 0.40400383
• Log P: 0.45031688
• Molar Refractivity: 71.5098 cm^3
• Polarizability: 28.238941 Å^3
• Polar Surface Area: 56.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl