2,4-dimethyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}aniline

• ChemBase ID: 229728
• Molecular Formular: C16H22N4
• Molecular Mass: 270.37268
• Monoisotopic Mass: 270.18444672
• SMILES: n12c(nnc1CCCCC2)CNc1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C16H22N4/c1-12-7-8-14(13(2)10-12)17-11-16-19-18-15-6-4-3-5-9-20(15)16/h7-8,10,17H,3-6,9,11H2,1-2H3
• InChIKey: BLAXMAWNVJIGDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}aniline
• IUPAC Traditional name: 2,4-dimethyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}aniline
• Synonyms: (2,4-Dimethyl-phenyl)-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-amine

Database IDs

• MDL Number: MFCD02699391
• PubChem SID: 164285638
• PubChem CID: 706636

CALCULATED PROPERTIES

• Acid pKa: 19.276978
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6522923
• LogD (pH = 7.4): 2.6544383
• Log P: 2.6544657
• Molar Refractivity: 84.8795 cm^3
• Polarizability: 30.68637 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%