1-benzyl-3-methyl-1,4-diazepane

• ChemBase ID: 278446
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: N1(Cc2ccccc2)CC(NCCC1)C
• Canonical SMILES: CC1NCCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C13H20N2/c1-12-10-15(9-5-8-14-12)11-13-6-3-2-4-7-13/h2-4,6-7,12,14H,5,8-11H2,1H3
• InChIKey: NGECKXKOOXAGCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-methyl-1,4-diazepane
• IUPAC Traditional name: 1-benzyl-3-methyl-1,4-diazepane
• Synonyms: 1-benzyl-3-methyl-1,4-diazepane

Database IDs

• MDL Number: MFCD19286031
• PubChem SID: 164334356
• PubChem CID: 12438049

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.417061
• LogD (pH = 7.4): -1.284862
• Log P: 1.855249
• Molar Refractivity: 64.6403 cm^3
• Polarizability: 25.600323 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.39

Product Information

• Purity: 95%