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

• ChemBase ID: 117143
• Molecular Formular: C8H14N2
• Molecular Mass: 138.21016
• Monoisotopic Mass: 138.11569846
• SMILES: C(#CCN)CN1CCCC1
• Canonical SMILES: NCC#CCN1CCCC1
• InChI: InChI=1S/C8H14N2/c9-5-1-2-6-10-7-3-4-8-10/h3-9H2
• InChIKey: JSKHCXNCPDYNFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107118
• PubChem CID: 12259572

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.5600233
• LogD (pH = 7.4): -2.4555984
• Log P: 0.27282712
• Molar Refractivity: 44.0423 cm^3
• Polarizability: 16.705782 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.529

Product Information

• Purity: 95+%
• Salt Data: 2 HCl