1-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane

• ChemBase ID: 264944
• Molecular Formular: C14H22N2O
• Molecular Mass: 234.33728
• Monoisotopic Mass: 234.17321333
• SMILES: N1(CCc2ccc(cc2)OC)CCCNCC1
• Canonical SMILES: COc1ccc(cc1)CCN1CCNCCC1
• InChI: InChI=1S/C14H22N2O/c1-17-14-5-3-13(4-6-14)7-11-16-10-2-8-15-9-12-16/h3-6,15H,2,7-12H2,1H3
• InChIKey: GPNVJKHGKNHSQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane
• IUPAC Traditional name: 1-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane
• Synonyms: 1-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane

Database IDs

• MDL Number: MFCD11211766
• PubChem SID: 164320854
• PubChem CID: 19007103

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.4441507
• LogD (pH = 7.4): -1.319938
• Log P: 1.5696639
• Molar Refractivity: 71.4397 cm^3
• Polarizability: 28.002905 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.937

Product Information

• Purity: 95%