3-[(prop-2-yn-1-yloxy)methyl]piperidine hydrochloride

• ChemBase ID: 20648
• Molecular Formular: C9H16ClNO
• Molecular Mass: 189.68244
• Monoisotopic Mass: 189.09204182
• SMILES: C(#C)COCC1CNCCC1.Cl
• Canonical SMILES: C#CCOCC1CCCNC1.Cl
• InChI: InChI=1S/C9H15NO.ClH/c1-2-6-11-8-9-4-3-5-10-7-9;/h1,9-10H,3-8H2;1H
• InChIKey: LHUOBQUPNJGVKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(prop-2-yn-1-yloxy)methyl]piperidine hydrochloride
• IUPAC Traditional name: 3-[(prop-2-yn-1-yloxy)methyl]piperidine hydrochloride
• Synonyms: 3-[(2-Propynyloxy)methyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD09879187
• PubChem SID: 160983955
• PubChem CID: 45075297

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.730683
• LogD (pH = 7.4): -2.21572
• Log P: 0.49854815
• Molar Refractivity: 45.4683 cm^3
• Polarizability: 17.69904 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false