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

• ChemBase ID: 271361
• Molecular Formular: C10H18N4
• Molecular Mass: 194.27672
• Monoisotopic Mass: 194.1531466
• SMILES: c1(n(ccn1)C)CN1CCCNCC1
• Canonical SMILES: Cn1ccnc1CN1CCNCCC1
• InChI: InChI=1S/C10H18N4/c1-13-7-5-12-10(13)9-14-6-2-3-11-4-8-14/h5,7,11H,2-4,6,8-9H2,1H3
• InChIKey: HOJXKEGNUNGNOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11182271
• PubChem SID: 164327271
• PubChem CID: 43144032

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.2533507
• LogD (pH = 7.4): -2.9206522
• Log P: -0.38295355
• Molar Refractivity: 57.4 cm^3
• Polarizability: 22.274267 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.284

Product Information

• Purity: 95%