3-[(oxolan-2-ylmethyl)amino]propanamide

• ChemBase ID: 24358
• Molecular Formular: C8H16N2O2
• Molecular Mass: 172.22484
• Monoisotopic Mass: 172.12117776
• SMILES: C(=O)(CCNCC1OCCC1)N
• Canonical SMILES: NC(=O)CCNCC1CCCO1
• InChI: InChI=1S/C8H16N2O2/c9-8(11)3-4-10-6-7-2-1-5-12-7/h7,10H,1-6H2,(H2,9,11)
• InChIKey: INOLLFDRRIHKGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(oxolan-2-ylmethyl)amino]propanamide
• IUPAC Traditional name: 3-[(oxolan-2-ylmethyl)amino]propanamide
• Synonyms: 3-[(Tetrahydro-2-furanylmethyl)amino]propanamide

Database IDs

• MDL Number: MFCD10687286
• PubChem SID: 160987665
• PubChem CID: 43090008

CALCULATED PROPERTIES

• Acid pKa: 16.557142
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.9932113
• LogD (pH = 7.4): -2.7143595
• Log P: -0.86623603
• Molar Refractivity: 45.5543 cm^3
• Polarizability: 18.182564 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false