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

• ChemBase ID: 267448
• Molecular Formular: C9H20N2O
• Molecular Mass: 172.2679
• Monoisotopic Mass: 172.15756327
• SMILES: N1(CCCOC)CCCNCC1
• Canonical SMILES: COCCCN1CCNCCC1
• InChI: InChI=1S/C9H20N2O/c1-12-9-3-7-11-6-2-4-10-5-8-11/h10H,2-9H2,1H3
• InChIKey: BUTYSDZRDMSIAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12768189
• PubChem SID: 164323358
• PubChem CID: 47003025

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.5462203
• LogD (pH = 7.4): -3.4019241
• Log P: -0.27281493
• Molar Refractivity: 51.5178 cm^3
• Polarizability: 20.324642 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.311

Product Information

• Purity: 95%