[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl](methyl)amine

• ChemBase ID: 265136
• Molecular Formular: C11H15N3
• Molecular Mass: 189.2569
• Monoisotopic Mass: 189.1265975
• SMILES: n1c(n(c2c1cccc2)CC)CNC
• Canonical SMILES: CNCc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C11H15N3/c1-3-14-10-7-5-4-6-9(10)13-11(14)8-12-2/h4-7,12H,3,8H2,1-2H3
• InChIKey: NFQDHANZFKDQTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl](methyl)amine
• IUPAC Traditional name: [(1-ethyl-1,3-benzodiazol-2-yl)methyl](methyl)amine
• Synonyms: [(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl](methyl)amine

Database IDs

• MDL Number: MFCD08060675
• PubChem SID: 164321046
• PubChem CID: 43088387

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.154139
• LogD (pH = 7.4): 0.5690467
• Log P: 1.4715033
• Molar Refractivity: 57.1888 cm^3
• Polarizability: 23.516787 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 1.478

Product Information

• Purity: 95%