1-(propan-2-yl)-1,4-diazepane

• ChemBase ID: 268780
• Molecular Formular: C8H18N2
• Molecular Mass: 142.24192
• Monoisotopic Mass: 142.14699859
• SMILES: N1(C(C)C)CCCNCC1
• Canonical SMILES: CC(N1CCNCCC1)C
• InChI: InChI=1S/C8H18N2/c1-8(2)10-6-3-4-9-5-7-10/h8-9H,3-7H2,1-2H3
• InChIKey: XEGFJPJTBTYPNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-isopropyl-1,4-diazepane
• Synonyms: 1-isopropyl-1,4-diazepane; 1-(propan-2-yl)-1,4-diazepane

Database IDs

• CAS Number: 59039-61-1
• MDL Number: MFCD08437494
• PubChem SID: 164324690
• PubChem CID: 12236513

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.6816418
• LogD (pH = 7.4): -2.5637681
• Log P: 0.48758382
• Molar Refractivity: 44.7763 cm^3
• Polarizability: 17.811394 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.759

Product Information

• Purity: 95%