1-[2-(pyridin-4-yl)ethyl]-1,4-diazepane

• ChemBase ID: 34547
• Molecular Formular: C12H19N3
• Molecular Mass: 205.29936
• Monoisotopic Mass: 205.15789762
• SMILES: C1CN(CCCN1)CCc1ccncc1
• Canonical SMILES: N1CCCN(CC1)CCc1ccncc1
• InChI: InChI=1S/C12H19N3/c1-5-13-8-11-15(9-1)10-4-12-2-6-14-7-3-12/h2-3,6-7,13H,1,4-5,8-11H2
• InChIKey: RBIHGLXGQQWYEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(pyridin-4-yl)ethyl]-1,4-diazepane
• IUPAC Traditional name: 1-[2-(pyridin-4-yl)ethyl]-1,4-diazepane
• Synonyms: 1-(2-Pyridin-4-ylethyl)-1,4-diazepane; 1-(2-(pyridin-4-yl)ethyl)-1,4-diazepane

Database IDs

• CAS Number: 887833-52-5
• MDL Number: MFCD08282675
• PubChem SID: 160997854
• PubChem CID: 8022488

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.3192024
• LogD (pH = 7.4): -2.236507
• Log P: 0.50966275
• Molar Refractivity: 62.8196 cm^3
• Polarizability: 24.58542 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false