1-benzyl-7-methyl-1,4-diazepane

• ChemBase ID: 284900
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: N1(Cc2ccccc2)C(CCNCC1)C
• Canonical SMILES: CC1CCNCCN1Cc1ccccc1
• InChI: InChI=1S/C13H20N2/c1-12-7-8-14-9-10-15(12)11-13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3
• InChIKey: RGKDAJPPEVSFBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-7-methyl-1,4-diazepane
• IUPAC Traditional name: 1-benzyl-7-methyl-1,4-diazepane
• Synonyms: 1-benzyl-7-methyl-1,4-diazepane

Database IDs

• MDL Number: MFCD19286034
• PubChem SID: 180670431
• PubChem CID: 56828058

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.4014015
• LogD (pH = 7.4): -1.2423646
• Log P: 1.855249
• Molar Refractivity: 64.6403 cm^3
• Polarizability: 25.60032 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%