3-[(butan-2-yl)amino]-N-ethylpropanamide

• ChemBase ID: 24501
• Molecular Formular: C9H20N2O
• Molecular Mass: 172.2679
• Monoisotopic Mass: 172.15756327
• SMILES: C(=O)(CCNC(CC)C)NCC
• Canonical SMILES: CCNC(=O)CCNC(CC)C
• InChI: InChI=1S/C9H20N2O/c1-4-8(3)11-7-6-9(12)10-5-2/h8,11H,4-7H2,1-3H3,(H,10,12)
• InChIKey: ZGPZKBDZNMVBOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(butan-2-yl)amino]-N-ethylpropanamide
• IUPAC Traditional name: N-ethyl-3-(sec-butylamino)propanamide
• Synonyms: 3-(sec-Butylamino)-N-ethylpropanamide

Database IDs

• MDL Number: MFCD10687381
• PubChem SID: 160987808
• PubChem CID: 46736048

CALCULATED PROPERTIES

• Acid pKa: 16.523249
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6242943
• LogD (pH = 7.4): -1.8782398
• Log P: 0.59156436
• Molar Refractivity: 50.6363 cm^3
• Polarizability: 20.040365 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false