4-[(4-methyl-1,4-diazepan-1-yl)methyl]benzaldehyde

• ChemBase ID: 75879
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: O=Cc1ccc(cc1)CN1CCCN(CC1)C
• Canonical SMILES: O=Cc1ccc(cc1)CN1CCCN(CC1)C
• InChI: InChI=1S/C14H20N2O/c1-15-7-2-8-16(10-9-15)11-13-3-5-14(12-17)6-4-13/h3-6,12H,2,7-11H2,1H3
• InChIKey: WFLDZQQKNFWMAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methyl-1,4-diazepan-1-yl)methyl]benzaldehyde
• IUPAC Traditional name: 4-[(4-methyl-1,4-diazepan-1-yl)methyl]benzaldehyde
• Synonyms: 4-[(4-methylperhydro-1,4-diazepin-1-yl)methyl]benzaldehyde; 4-[(4-Methyl-1,4-diazepan-1-yl)methyl]benzaldehyde; 4-[(4-Methylhomopiperazin-1-yl)methyl]benzaldehyde

Database IDs

• CAS Number: 884507-48-6
• MDL Number: MFCD09064972
• PubChem SID: 162040797
• PubChem CID: 24229551

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): -1.454008
• LogD (pH = 7.4): 0.30806533
• Log P: 1.5342243
• Molar Refractivity: 72.1002 cm^3
• Polarizability: 27.449993 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 90%