1-propyl-1,4-diazepane

• ChemBase ID: 266866
• Molecular Formular: C8H18N2
• Molecular Mass: 142.24192
• Monoisotopic Mass: 142.14699859
• SMILES: N1(CCCNCC1)CCC
• Canonical SMILES: CCCN1CCNCCC1
• InChI: InChI=1S/C8H18N2/c1-2-6-10-7-3-4-9-5-8-10/h9H,2-8H2,1H3
• InChIKey: GXRSWAZGYHZTSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propyl-1,4-diazepane
• IUPAC Traditional name: 1-propyl-1,4-diazepane
• Synonyms: 1-propyl-1,4-diazepane

Database IDs

• CAS Number: 3619-74-7
• MDL Number: MFCD09055331
• PubChem SID: 164322776
• PubChem CID: 12261797

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.859071
• LogD (pH = 7.4): -2.7942646
• Log P: 0.5935312
• Molar Refractivity: 44.8815 cm^3
• Polarizability: 17.811394 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.979

Product Information

• Purity: 95%