1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-1,4-diazepane

• ChemBase ID: 271364
• Molecular Formular: C12H22N4
• Molecular Mass: 222.32988
• Monoisotopic Mass: 222.18444672
• SMILES: c1(n(ccn1)C(C)C)CN1CCCNCC1
• Canonical SMILES: CC(n1ccnc1CN1CCNCCC1)C
• InChI: InChI=1S/C12H22N4/c1-11(2)16-9-6-14-12(16)10-15-7-3-4-13-5-8-15/h6,9,11,13H,3-5,7-8,10H2,1-2H3
• InChIKey: GWUOYWNYDCVREZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-1,4-diazepane
• IUPAC Traditional name: 1-[(1-isopropylimidazol-2-yl)methyl]-1,4-diazepane
• Synonyms: 1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-1,4-diazepane

Database IDs

• MDL Number: MFCD19686212
• PubChem SID: 164327274
• PubChem CID: 54592613

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.4469078
• LogD (pH = 7.4): -2.1441073
• Log P: 0.39042944
• Molar Refractivity: 66.5674 cm^3
• Polarizability: 25.961111 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.554

Product Information

• Purity: 95%