[2-(azepan-1-yl)ethyl](ethyl)amine

• ChemBase ID: 25098
• Molecular Formular: C10H22N2
• Molecular Mass: 170.29508
• Monoisotopic Mass: 170.17829871
• SMILES: N1(CCNCC)CCCCCC1
• Canonical SMILES: CCNCCN1CCCCCC1
• InChI: InChI=1S/C10H22N2/c1-2-11-7-10-12-8-5-3-4-6-9-12/h11H,2-10H2,1H3
• InChIKey: XGFQAQPRHSNKRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(azepan-1-yl)ethyl](ethyl)amine
• IUPAC Traditional name: [2-(azepan-1-yl)ethyl](ethyl)amine
• Synonyms: (2-azepan-1-ylethyl)ethylamine; N-(2-Azepan-1-ylethyl)-N-ethylamine

Database IDs

• CAS Number: 55543-73-2
• MDL Number: MFCD08691566
• PubChem SID: 160988405
• PubChem CID: 23008638

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.5552907
• LogD (pH = 7.4): -1.3837236
• Log P: 1.4775088
• Molar Refractivity: 54.2041 cm^3
• Polarizability: 21.50448 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false