1-(4-methoxyphenyl)-1,4-diazepane

• ChemBase ID: 261603
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: N1(c2ccc(cc2)OC)CCCNCC1
• Canonical SMILES: COc1ccc(cc1)N1CCNCCC1
• InChI: InChI=1S/C12H18N2O/c1-15-12-5-3-11(4-6-12)14-9-2-7-13-8-10-14/h3-6,13H,2,7-10H2,1H3
• InChIKey: NQONMMZWDHCWAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09909956
• PubChem SID: 164317513
• PubChem CID: 16119628

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7505822
• LogD (pH = 7.4): -0.80972046
• Log P: 1.4476498
• Molar Refractivity: 62.5706 cm^3
• Polarizability: 23.99556 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.654

Product Information

• Purity: 95%