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

• ChemBase ID: 117146
• Molecular Formular: C8H14N2O
• Molecular Mass: 154.20956
• Monoisotopic Mass: 154.11061308
• SMILES: C(#CCN)CN1CCOCC1
• Canonical SMILES: NCC#CCN1CCOCC1
• InChI: InChI=1S/C8H14N2O/c9-3-1-2-4-10-5-7-11-8-6-10/h3-9H2
• InChIKey: JOWSVDKIKMAKOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107147
• PubChem CID: 12259570

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.04155
• LogD (pH = 7.4): -1.8434967
• Log P: -0.3514708
• Molar Refractivity: 45.5758 cm^3
• Polarizability: 17.38282 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.437

Product Information

• Purity: 95+%
• Salt Data: 2 HCl