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

• ChemBase ID: 24265
• Molecular Formular: C8H12N2OS
• Molecular Mass: 184.25868
• Monoisotopic Mass: 184.06703401
• SMILES: s1c(ccc1)CNCCC(=O)N
• Canonical SMILES: NC(=O)CCNCc1cccs1
• InChI: InChI=1S/C8H12N2OS/c9-8(11)3-4-10-6-7-2-1-5-12-7/h1-2,5,10H,3-4,6H2,(H2,9,11)
• InChIKey: LEEWFQPRAUBGBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(thiophen-2-ylmethyl)amino]propanamide
• IUPAC Traditional name: 3-[(thiophen-2-ylmethyl)amino]propanamide
• Synonyms: 3-[(2-Thienylmethyl)amino]propanamide

Database IDs

• MDL Number: MFCD10687239
• PubChem SID: 160987572
• PubChem CID: 28306939

CALCULATED PROPERTIES

• Acid pKa: 16.260273
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.554257
• LogD (pH = 7.4): -0.94081086
• Log P: 0.35252944
• Molar Refractivity: 48.8021 cm^3
• Polarizability: 19.092316 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false