4-amino-1-(5-chloro-1-benzofuran-2-yl)-3-methylbutan-1-one

C13H14ClNO2 — CID 114737094

IUPAC4-amino-1-(5-chloro-1-benzofuran-2-yl)-3-methylbutan-1-one
SMILESCC(CN)CC(=O)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C13H14ClNO2/c1-8(7-15)4-11(16)13-6-9-5-10(14)2-3-12(9)17-13/h2-3,5-6,8H,4,7,15H2,1H3
InChIKeyZIKQFYLQNRCWCE-UHFFFAOYSA-N
MW251.71 g/mol
LogP3.25
Rot. Bonds4

About 4-amino-1-(5-chloro-1-benzofuran-2-yl)-3-methylbutan-1-one

4-amino-1-(5-chloro-1-benzofuran-2-yl)-3-methylbutan-1-one (PubChem CID 114737094) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is 4-amino-1-(5-chloro-1-benzofuran-2-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name4-amino-1-(5-chloro-1-benzofuran-2-yl)-3-methylbutan-1-one
PubChem CID114737094
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name4-amino-1-(5-chloro-1-benzofuran-2-yl)-3-methylbutan-1-one
SMILESCC(CN)CC(=O)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C13H14ClNO2/c1-8(7-15)4-11(16)13-6-9-5-10(14)2-3-12(9)17-13/h2-3,5-6,8H,4,7,15H2,1H3
InChIKeyZIKQFYLQNRCWCE-UHFFFAOYSA-N
XLogP3.25
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-1-benzofuran-2-yl)propan-1-one
CID 65425941
1-(5-chloro-1-benzofuran-2-yl)-3-(ethylamino)butan-1-one
CID 114736502
3-amino-1-(5-chloro-1-benzofuran-2-yl)hexan-1-one
CID 114737318
4-amino-1-(5-chloro-1-benzofuran-2-yl)butan-1-one
CID 114736251
1-(5-chloro-1-benzofuran-2-yl)-2-(2-methylpropylsulfanyl)ethanone
CID 115573247
5-amino-1-(5-chloro-1-benzofuran-2-yl)-2-methylpentan-1-one
CID 114737402
1-(5-chloro-1-benzofuran-2-yl)-4-(propan-2-ylamino)butan-1-one
CID 114736347
3-methyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one
CID 115808089
4-amino-1-(2,5-dichlorophenyl)-3-methylbutan-1-one
CID 116596589
4-(2-aminoethyl)-1-(5-chloro-1-benzofuran-2-yl)heptan-1-one
CID 114736824
2-amino-1-(5-chloro-1-benzofuran-2-yl)-3-methylpentan-1-one
CID 114736238
3-amino-1-(5-chloro-1-benzofuran-2-yl)-2,2-dimethylpropan-1-one
CID 114737160

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(5-chloro-1-benzofuran-2-yl)-3-methylbutan-1-one?
The IUPAC name of 4-amino-1-(5-chloro-1-benzofuran-2-yl)-3-methylbutan-1-one (CID 114737094) is 4-amino-1-(5-chloro-1-benzofuran-2-yl)-3-methylbutan-1-one.
What is the SMILES notation for 4-amino-1-(5-chloro-1-benzofuran-2-yl)-3-methylbutan-1-one?
The canonical SMILES for 4-amino-1-(5-chloro-1-benzofuran-2-yl)-3-methylbutan-1-one is CC(CN)CC(=O)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 4-amino-1-(5-chloro-1-benzofuran-2-yl)-3-methylbutan-1-one?
The InChIKey is ZIKQFYLQNRCWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-8(7-15)4-11(16)13-6-9-5-10(14)2-3-12(9)17-13/h2-3,5-6,8H,4,7,15H2,1H3.
What are the key properties of 4-amino-1-(5-chloro-1-benzofuran-2-yl)-3-methylbutan-1-one?
4-amino-1-(5-chloro-1-benzofuran-2-yl)-3-methylbutan-1-one has a molecular weight of 251.71 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(5-chloro-1-benzofuran-2-yl)-3-methylbutan-1-one is sourced from PubChem (CID 114737094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).