1-(3-methylbenzoyl)-1,4-diazepane

• ChemBase ID: 254949
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: C(=O)(N1CCCNCC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)C(=O)N1CCNCCC1
• InChI: InChI=1S/C13H18N2O/c1-11-4-2-5-12(10-11)13(16)15-8-3-6-14-7-9-15/h2,4-5,10,14H,3,6-9H2,1H3
• InChIKey: IBXDPKVPNFWIDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylbenzoyl)-1,4-diazepane
• IUPAC Traditional name: 1-(3-methylbenzoyl)-1,4-diazepane
• Synonyms: 1-(3-methylbenzoyl)-1,4-diazepane

Database IDs

• MDL Number: MFCD05879206
• PubChem SID: 164310859
• PubChem CID: 16774567

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5702158
• LogD (pH = 7.4): 0.06267034
• Log P: 1.308691
• Molar Refractivity: 65.5918 cm^3
• Polarizability: 24.930347 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.127

Product Information

• Purity: 95%