ethyl 2-(4-methyl-1,4-diazepan-1-yl)benzoate

• ChemBase ID: 101421
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: c1(c(N2CCN(CCC2)C)cccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccccc1N1CCCN(CC1)C
• InChI: InChI=1S/C15H22N2O2/c1-3-19-15(18)13-7-4-5-8-14(13)17-10-6-9-16(2)11-12-17/h4-5,7-8H,3,6,9-12H2,1-2H3
• InChIKey: XAVHDPRFJKPWNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-methyl-1,4-diazepan-1-yl)benzoate
• IUPAC Traditional name: ethyl 2-(4-methyl-1,4-diazepan-1-yl)benzoate
• Synonyms: ethyl 2-(4-methylperhydro-1,4-diazepin-1-yl)benzoate

Database IDs

• CAS Number: 912569-58-5
• MDL Number: MFCD09025904
• PubChem SID: 162089209
• PubChem CID: 18525910

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6003483
• LogD (pH = 7.4): 1.132329
• Log P: 2.3486538
• Molar Refractivity: 78.176 cm^3
• Polarizability: 29.575153 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%