N-(oxan-4-yl)-1-(prop-2-yn-1-yl)piperidin-4-amine

• ChemBase ID: 264965
• Molecular Formular: C13H22N2O
• Molecular Mass: 222.32658
• Monoisotopic Mass: 222.17321333
• SMILES: C(#C)CN1CCC(NC2CCOCC2)CC1
• Canonical SMILES: C#CCN1CCC(CC1)NC1CCOCC1
• InChI: InChI=1S/C13H22N2O/c1-2-7-15-8-3-12(4-9-15)14-13-5-10-16-11-6-13/h1,12-14H,3-11H2
• InChIKey: ZXSMKOFWOUVRKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxan-4-yl)-1-(prop-2-yn-1-yl)piperidin-4-amine
• IUPAC Traditional name: N-(oxan-4-yl)-1-(prop-2-yn-1-yl)piperidin-4-amine
• Synonyms: N-(oxan-4-yl)-1-(prop-2-yn-1-yl)piperidin-4-amine

Database IDs

• MDL Number: MFCD12056427
• PubChem SID: 164320875
• PubChem CID: 43778537

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.2544475
• LogD (pH = 7.4): -2.9997942
• Log P: 0.023196798
• Molar Refractivity: 66.2002 cm^3
• Polarizability: 25.866745 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): -0.228

Product Information

• Purity: 95%