3-(cyclohexylamino)-N-ethylpropanamide

• ChemBase ID: 24457
• Molecular Formular: C11H22N2O
• Molecular Mass: 198.30518
• Monoisotopic Mass: 198.17321333
• SMILES: C(=O)(CCNC1CCCCC1)NCC
• Canonical SMILES: CCNC(=O)CCNC1CCCCC1
• InChI: InChI=1S/C11H22N2O/c1-2-12-11(14)8-9-13-10-6-4-3-5-7-10/h10,13H,2-9H2,1H3,(H,12,14)
• InChIKey: YQEHWDAEJSWAQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclohexylamino)-N-ethylpropanamide
• IUPAC Traditional name: 3-(cyclohexylamino)-N-ethylpropanamide
• Synonyms: 3-(Cyclohexylamino)-N-ethylpropanamide

Database IDs

• MDL Number: MFCD10687344
• PubChem SID: 160987764
• PubChem CID: 23383557

CALCULATED PROPERTIES

• Acid pKa: 16.393656
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1272445
• LogD (pH = 7.4): -1.4743891
• Log P: 1.0949295
• Molar Refractivity: 57.9591 cm^3
• Polarizability: 22.99533 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false