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

• ChemBase ID: 117144
• Molecular Formular: C9H16N2
• Molecular Mass: 152.23674
• Monoisotopic Mass: 152.13134852
• SMILES: C(#CCN)CN1CCCCC1
• Canonical SMILES: NCC#CCN1CCCCC1
• InChI: InChI=1S/C9H16N2/c10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,6-10H2
• InChIKey: MJCJEGGELBSCEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107179
• PubChem CID: 12259573

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.00565
• LogD (pH = 7.4): -1.8668213
• Log P: 0.7173958
• Molar Refractivity: 48.6433 cm^3
• Polarizability: 18.55184 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.971

Product Information

• Purity: 95+%
• Salt Data: 2 HCl