N-(but-3-yn-2-yl)cyclohexanamine

• ChemBase ID: 58786
• Molecular Formular: C10H17N
• Molecular Mass: 151.24868
• Monoisotopic Mass: 151.13609955
• SMILES: C#CC(NC1CCCCC1)C
• Canonical SMILES: CC(NC1CCCCC1)C#C
• InChI: InChI=1S/C10H17N/c1-3-9(2)11-10-7-5-4-6-8-10/h1,9-11H,4-8H2,2H3
• InChIKey: RJUDENKDQFXMGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(but-3-yn-2-yl)cyclohexanamine
• IUPAC Traditional name: N-(but-3-yn-2-yl)cyclohexanamine
• Synonyms: N-(1-Methylprop-2-yn-1-yl)cyclohexanamine

Database IDs

• MDL Number: MFCD16618461
• PubChem SID: 162063549
• PubChem CID: 14919839

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.9408889
• LogD (pH = 7.4): 0.036628783
• Log P: 2.2510502
• Molar Refractivity: 47.7066 cm^3
• Polarizability: 18.878473 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false