azepan-3-amine

• ChemBase ID: 69520
• Molecular Formular: C6H14N2
• Molecular Mass: 114.18876
• Monoisotopic Mass: 114.11569846
• SMILES: N1CC(CCCC1)N
• Canonical SMILES: NC1CCCCNC1
• InChI: InChI=1S/C6H14N2/c7-6-3-1-2-4-8-5-6/h6,8H,1-5,7H2
• InChIKey: WJUBYASTGWKFHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azepan-3-amine
• IUPAC Traditional name: azepan-3-amine
• Synonyms: Azepan-3-amine; 3-Aminohomopiperidine

Database IDs

• CAS Number: 69154-03-6
• MDL Number: MFCD02183579
• PubChem SID: 162035246
• PubChem CID: 2756445

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -5.1311936
• LogD (pH = 7.4): -3.094956
• Log P: -0.07972908
• Molar Refractivity: 34.4554 cm^3
• Polarizability: 14.118806 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%