N-[(E)-4-aminobut-2-enyl]-2,3-dihydro-1-benzofuran-5-carboxamide

C13H16N2O2 — CID 113414856

IUPACN-[(E)-4-aminobut-2-enyl]-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESNC/C=C/CNC(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C13H16N2O2/c14-6-1-2-7-15-13(16)11-3-4-12-10(9-11)5-8-17-12/h1-4,9H,5-8,14H2,(H,15,16)/b2-1+
InChIKeyHBHDCTDQYABAOP-OWOJBTEDSA-N
MW232.28 g/mol
LogP0.87
Rot. Bonds4

About N-[(E)-4-aminobut-2-enyl]-2,3-dihydro-1-benzofuran-5-carboxamide

N-[(E)-4-aminobut-2-enyl]-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 113414856) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is N-[(E)-4-aminobut-2-enyl]-2,3-dihydro-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-4-aminobut-2-enyl]-2,3-dihydro-1-benzofuran-5-carboxamide
PubChem CID113414856
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC NameN-[(E)-4-aminobut-2-enyl]-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESNC/C=C/CNC(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C13H16N2O2/c14-6-1-2-7-15-13(16)11-3-4-12-10(9-11)5-8-17-12/h1-4,9H,5-8,14H2,(H,15,16)/b2-1+
InChIKeyHBHDCTDQYABAOP-OWOJBTEDSA-N
XLogP0.87
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[4-(aminomethyl)phenyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 62198465
N-(3-amino-2,2-dimethylpropyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 113295192
N-(3-amino-2-methylpropyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 62667060
N-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 47160691
N-(2-methylprop-2-enyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 114618555
N-[4-(2-amino-2-oxoethyl)phenyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 31862131
3-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-hydroxypropanoic acid
CID 66166416
N-(3,3-dimethyl-2-oxobutyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 64992032
methyl 3-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-hydroxypropanoate
CID 103879254
N-[(E)-4-aminobut-2-enyl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 102711711
N-(1-amino-3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 65191054
N-[2-(methylamino)propyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 103512682

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-aminobut-2-enyl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The IUPAC name of N-[(E)-4-aminobut-2-enyl]-2,3-dihydro-1-benzofuran-5-carboxamide (CID 113414856) is N-[(E)-4-aminobut-2-enyl]-2,3-dihydro-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-[(E)-4-aminobut-2-enyl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The canonical SMILES for N-[(E)-4-aminobut-2-enyl]-2,3-dihydro-1-benzofuran-5-carboxamide is NC/C=C/CNC(=O)c1ccc2c(c1)CCO2.
What is the InChIKey of N-[(E)-4-aminobut-2-enyl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The InChIKey is HBHDCTDQYABAOP-OWOJBTEDSA-N. The full InChI is InChI=1S/C13H16N2O2/c14-6-1-2-7-15-13(16)11-3-4-12-10(9-11)5-8-17-12/h1-4,9H,5-8,14H2,(H,15,16)/b2-1+.
What are the key properties of N-[(E)-4-aminobut-2-enyl]-2,3-dihydro-1-benzofuran-5-carboxamide?
N-[(E)-4-aminobut-2-enyl]-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 232.28 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-aminobut-2-enyl]-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 113414856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).