4-(azepan-1-yl)but-2-yn-1-amine

• ChemBase ID: 117145
• Molecular Formular: C10H18N2
• Molecular Mass: 166.26332
• Monoisotopic Mass: 166.14699859
• SMILES: C(#CCN)CN1CCCCCC1
• Canonical SMILES: NCC#CCN1CCCCCC1
• InChI: InChI=1S/C10H18N2/c11-7-3-6-10-12-8-4-1-2-5-9-12/h1-2,4-5,7-11H2
• InChIKey: GUBHQQXIKPHEAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azepan-1-yl)but-2-yn-1-amine
• IUPAC Traditional name: 4-(azepan-1-yl)but-2-yn-1-amine
• Synonyms: (4-azepan-1-ylbut-2-yn-1-yl)amine dihydrochloride

Database IDs

• PubChem SID: 162107146
• PubChem CID: 71300282

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.843802
• LogD (pH = 7.4): -1.8439146
• Log P: 1.1619644
• Molar Refractivity: 53.2443 cm^3
• Polarizability: 20.39807 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.413

Product Information

• Purity: 95+%
• Salt Data: 2 HCl