4-amino-1-(1-benzofuran-3-yl)-3-methylbutan-1-one

C13H15NO2 — CID 116916164

IUPAC4-amino-1-(1-benzofuran-3-yl)-3-methylbutan-1-one
SMILESCC(CN)CC(=O)c1coc2ccccc12
InChIInChI=1S/C13H15NO2/c1-9(7-14)6-12(15)11-8-16-13-5-3-2-4-10(11)13/h2-5,8-9H,6-7,14H2,1H3
InChIKeyJIEYDPWOBDHNLC-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.60
Rot. Bonds4

About 4-amino-1-(1-benzofuran-3-yl)-3-methylbutan-1-one

4-amino-1-(1-benzofuran-3-yl)-3-methylbutan-1-one (PubChem CID 116916164) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 4-amino-1-(1-benzofuran-3-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name4-amino-1-(1-benzofuran-3-yl)-3-methylbutan-1-one
PubChem CID116916164
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name4-amino-1-(1-benzofuran-3-yl)-3-methylbutan-1-one
SMILESCC(CN)CC(=O)c1coc2ccccc12
InChIInChI=1S/C13H15NO2/c1-9(7-14)6-12(15)11-8-16-13-5-3-2-4-10(11)13/h2-5,8-9H,6-7,14H2,1H3
InChIKeyJIEYDPWOBDHNLC-UHFFFAOYSA-N
XLogP2.60
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-1-aminopropan-2-yl]-1-benzofuran-3-carboxamide
CID 104872934
tert-butyl 2-amino-4-(1-benzofuran-3-yl)-4-oxobutanoate
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1-(1-benzofuran-3-yl)-2-[methyl(propan-2-yl)amino]ethanone
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1-(1-benzofuran-3-yl)-2-propan-2-ylsulfonylethanone
CID 64635615
4-amino-N-(1-benzofuran-3-ylmethyl)-N,3-dimethylbutanamide
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CID 89242212
CID 89242212
1-(1-benzofuran-3-yl)-2-chloroethanone
CID 77174807
4-amino-N-[2-(1-benzofuran-3-yl)ethyl]-3-methylbutanamide
CID 115156463
1-(1-benzofuran-3-yl)-2-butan-2-ylsulfanylethanone
CID 43802021
1-(1-benzofuran-3-yl)-2-[ethyl(propan-2-yl)amino]ethanone
CID 43795122
1-(1-benzofuran-3-yl)-2-hydroxypropan-1-one
CID 83697645
4-amino-1-(2-fluorophenyl)-3-methylbutan-1-one
CID 116596540

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(1-benzofuran-3-yl)-3-methylbutan-1-one?
The IUPAC name of 4-amino-1-(1-benzofuran-3-yl)-3-methylbutan-1-one (CID 116916164) is 4-amino-1-(1-benzofuran-3-yl)-3-methylbutan-1-one.
What is the SMILES notation for 4-amino-1-(1-benzofuran-3-yl)-3-methylbutan-1-one?
The canonical SMILES for 4-amino-1-(1-benzofuran-3-yl)-3-methylbutan-1-one is CC(CN)CC(=O)c1coc2ccccc12.
What is the InChIKey of 4-amino-1-(1-benzofuran-3-yl)-3-methylbutan-1-one?
The InChIKey is JIEYDPWOBDHNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-9(7-14)6-12(15)11-8-16-13-5-3-2-4-10(11)13/h2-5,8-9H,6-7,14H2,1H3.
What are the key properties of 4-amino-1-(1-benzofuran-3-yl)-3-methylbutan-1-one?
4-amino-1-(1-benzofuran-3-yl)-3-methylbutan-1-one has a molecular weight of 217.27 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(1-benzofuran-3-yl)-3-methylbutan-1-one is sourced from PubChem (CID 116916164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).