N-(prop-2-yn-1-yl)cyclohexanamine

• ChemBase ID: 265123
• Molecular Formular: C9H15N
• Molecular Mass: 137.2221
• Monoisotopic Mass: 137.12044949
• SMILES: C(#C)CNC1CCCCC1
• Canonical SMILES: C#CCNC1CCCCC1
• InChI: InChI=1S/C9H15N/c1-2-8-10-9-6-4-3-5-7-9/h1,9-10H,3-8H2
• InChIKey: PDZCAXWOOIGGAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(prop-2-yn-1-yl)cyclohexanamine
• IUPAC Traditional name: N-(prop-2-yn-1-yl)cyclohexanamine
• Synonyms: N-(prop-2-yn-1-yl)cyclohexanamine; N-prop-2-yn-1-ylcyclohexanamine

Database IDs

• CAS Number: 18292-76-7
• MDL Number: MFCD02731102
• PubChem SID: 164321033
• PubChem CID: 1827584

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3459387
• LogD (pH = 7.4): -0.2927977
• Log P: 1.8344752
• Molar Refractivity: 43.2878 cm^3
• Polarizability: 17.031796 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.113

Product Information

• Purity: 95%