2-(azepan-1-yl)ethan-1-amine dihydrochloride

• ChemBase ID: 287388
• Molecular Formular: C8H20Cl2N2
• Molecular Mass: 215.1638
• Monoisotopic Mass: 214.10035401
• SMILES: NCCN1CCCCCC1.Cl.Cl
• Canonical SMILES: NCCN1CCCCCC1.Cl.Cl
• InChI: InChI=1S/C8H18N2.2ClH/c9-5-8-10-6-3-1-2-4-7-10;;/h1-9H2;2*1H
• InChIKey: DEVDAVLTWZGNTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-(azepan-1-yl)ethanamine dihydrochloride
• Synonyms: 2-(Azepan-1-yl)ethanamine dihydrochloride

Database IDs

• CAS Number: 300578-40-9
• PubChem SID: 180672919
• PubChem CID: 46738145

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1270022
• LogD (pH = 7.4): -1.9547791
• Log P: 0.6881204
• Molar Refractivity: 44.6809 cm^3
• Polarizability: 17.811394 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%