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

• ChemBase ID: 13142
• Molecular Formular: C8H18N2
• Molecular Mass: 142.24192
• Monoisotopic Mass: 142.14699859
• SMILES: C1CCCN(CC1)CCN
• Canonical SMILES: NCCN1CCCCCC1
• InChI: InChI=1S/C8H18N2/c9-5-8-10-6-3-1-2-4-7-10/h1-9H2
• InChIKey: QHRBDFUMZORTQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(azepan-1-yl)ethanamine
• Synonyms: 2-(1-azepanyl)ethanamine; 2-Azepan-1-yl-ethylamine; 2-azepan-1-ylethanamine

Database IDs

• CAS Number: 51388-00-2
• MDL Number: MFCD00046120
• PubChem SID: 160976449
• PubChem CID: 40002

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

Physical Property

• Hydrophobicity(logP): 1.442

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%