1-[(4-methoxyphenyl)methyl]-1,4-diazepane

• ChemBase ID: 30565
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: N1(Cc2ccc(cc2)OC)CCCNCC1
• Canonical SMILES: COc1ccc(cc1)CN1CCNCCC1
• InChI: InChI=1S/C13H20N2O/c1-16-13-5-3-12(4-6-13)11-15-9-2-7-14-8-10-15/h3-6,14H,2,7-11H2,1H3
• InChIKey: YEOXLCZSXSVSCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxyphenyl)methyl]-1,4-diazepane
• IUPAC Traditional name: 1-[(4-methoxyphenyl)methyl]-1,4-diazepane
• Synonyms: 1-(4-Methoxy-benzyl)-[1,4]diazepane; 1-(4-methoxybenzyl)-1,4-diazepane

Database IDs

• MDL Number: MFCD03407497
• PubChem SID: 160993872
• PubChem CID: 428506

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3119607
• LogD (pH = 7.4): -1.3906838
• Log P: 1.2810026
• Molar Refractivity: 66.6847 cm^3
• Polarizability: 26.23408 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.79

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%