3,4,5,6-tetrahydro-2H-azepin-7-amine

• ChemBase ID: 124763
• Molecular Formular: C6H12N2
• Molecular Mass: 112.17288
• Monoisotopic Mass: 112.10004839
• SMILES: N1=C(N)CCCCC1
• Canonical SMILES: NC1=NCCCCC1
• InChI: InChI=1S/C6H12N2/c7-6-4-2-1-3-5-8-6/h1-5H2,(H2,7,8)
• InChIKey: GTLJSJNKRLFVSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5,6-tetrahydro-2H-azepin-7-amine
• IUPAC Traditional name: 4,5,6,7-tetrahydro-3H-azepin-2-amine
• Synonyms: 3,4,5,6-tetrahydro-2H-azepin-7-amine

Database IDs

• PubChem SID: 162219116
• PubChem CID: 9793728

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.036046
• LogD (pH = 7.4): -2.0316358
• Log P: 0.3793562
• Molar Refractivity: 33.6391 cm^3
• Polarizability: 12.913929 Å^3
• Polar Surface Area: 38.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true