3-amino-1-(5-chloro-1-benzofuran-2-yl)-2,2-dimethylpropan-1-one

C13H14ClNO2 — CID 114737160

IUPAC3-amino-1-(5-chloro-1-benzofuran-2-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(CN)C(=O)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C13H14ClNO2/c1-13(2,7-15)12(16)11-6-8-5-9(14)3-4-10(8)17-11/h3-6H,7,15H2,1-2H3
InChIKeyWGFNPCAHXKJXPK-UHFFFAOYSA-N
MW251.71 g/mol
LogP3.25
Rot. Bonds3

About 3-amino-1-(5-chloro-1-benzofuran-2-yl)-2,2-dimethylpropan-1-one

3-amino-1-(5-chloro-1-benzofuran-2-yl)-2,2-dimethylpropan-1-one (PubChem CID 114737160) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is 3-amino-1-(5-chloro-1-benzofuran-2-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name3-amino-1-(5-chloro-1-benzofuran-2-yl)-2,2-dimethylpropan-1-one
PubChem CID114737160
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name3-amino-1-(5-chloro-1-benzofuran-2-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(CN)C(=O)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C13H14ClNO2/c1-13(2,7-15)12(16)11-6-8-5-9(14)3-4-10(8)17-11/h3-6H,7,15H2,1-2H3
InChIKeyWGFNPCAHXKJXPK-UHFFFAOYSA-N
XLogP3.25
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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
N-tert-butyl-5-chloro-1-benzofuran-2-carboxamide
CID 19240925
4-amino-1-(5-chloro-1-benzofuran-2-yl)butan-1-one
CID 114736251
5-chloro-1-benzofuran-2-carboxylate
CID 6956015
5-chloro-N-(3,5-dichlorophenyl)-1-benzofuran-2-carboxamide
CID 19240955
5-amino-1-(5-chloro-1-benzofuran-2-yl)-2-methylpentan-1-one
CID 114737402
3-amino-1-(7-fluoro-1-benzofuran-2-yl)-2,2-dimethylpropan-1-one
CID 114737156
4-amino-1-(5-chloro-1-benzofuran-2-yl)-3-methylbutan-1-one
CID 114737094
1-amino-2-(5-chloro-1-benzofuran-2-yl)-3,3-dimethylbutan-2-ol
CID 114724598
4-(5-chloro-1-benzofuran-2-yl)-4-oxobut-2-enoic acid
CID 131881356
(5-chloro-1-benzofuran-2-yl)-(5-methylfuran-2-yl)methanone
CID 29076016
1-(5-chloro-1-benzofuran-2-yl)-2-ethylhexan-1-one
CID 115808509

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(5-chloro-1-benzofuran-2-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 3-amino-1-(5-chloro-1-benzofuran-2-yl)-2,2-dimethylpropan-1-one (CID 114737160) is 3-amino-1-(5-chloro-1-benzofuran-2-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 3-amino-1-(5-chloro-1-benzofuran-2-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 3-amino-1-(5-chloro-1-benzofuran-2-yl)-2,2-dimethylpropan-1-one is CC(C)(CN)C(=O)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 3-amino-1-(5-chloro-1-benzofuran-2-yl)-2,2-dimethylpropan-1-one?
The InChIKey is WGFNPCAHXKJXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-13(2,7-15)12(16)11-6-8-5-9(14)3-4-10(8)17-11/h3-6H,7,15H2,1-2H3.
What are the key properties of 3-amino-1-(5-chloro-1-benzofuran-2-yl)-2,2-dimethylpropan-1-one?
3-amino-1-(5-chloro-1-benzofuran-2-yl)-2,2-dimethylpropan-1-one has a molecular weight of 251.71 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(5-chloro-1-benzofuran-2-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 114737160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).