2-(4-methyl-1,4-diazepan-1-yl)benzaldehyde

• ChemBase ID: 101420
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: N1(c2c(C=O)cccc2)CCN(CCC1)C
• Canonical SMILES: O=Cc1ccccc1N1CCCN(CC1)C
• InChI: InChI=1S/C13H18N2O/c1-14-7-4-8-15(10-9-14)13-6-3-2-5-12(13)11-16/h2-3,5-6,11H,4,7-10H2,1H3
• InChIKey: IWGWGWJWXSGXKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 865203-78-7
• MDL Number: MFCD09025903
• PubChem SID: 162087096
• PubChem CID: 18525909

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.73424774
• LogD (pH = 7.4): 1.0258958
• Log P: 1.7008713
• Molar Refractivity: 67.9861 cm^3
• Polarizability: 25.214388 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%