2-amino-1-(7-chloro-1-benzofuran-2-yl)-2-methylbutan-1-one

C13H14ClNO2 — CID 114736967

IUPAC2-amino-1-(7-chloro-1-benzofuran-2-yl)-2-methylbutan-1-one
SMILESCCC(C)(N)C(=O)c1cc2cccc(Cl)c2o1
InChIInChI=1S/C13H14ClNO2/c1-3-13(2,15)12(16)10-7-8-5-4-6-9(14)11(8)17-10/h4-7H,3,15H2,1-2H3
InChIKeyIOZHFJPGQMWAOS-UHFFFAOYSA-N
MW251.71 g/mol
LogP3.40
Rot. Bonds3

About 2-amino-1-(7-chloro-1-benzofuran-2-yl)-2-methylbutan-1-one

2-amino-1-(7-chloro-1-benzofuran-2-yl)-2-methylbutan-1-one (PubChem CID 114736967) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is 2-amino-1-(7-chloro-1-benzofuran-2-yl)-2-methylbutan-1-one.

Molecular Properties

Compound Name2-amino-1-(7-chloro-1-benzofuran-2-yl)-2-methylbutan-1-one
PubChem CID114736967
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name2-amino-1-(7-chloro-1-benzofuran-2-yl)-2-methylbutan-1-one
SMILESCCC(C)(N)C(=O)c1cc2cccc(Cl)c2o1
InChIInChI=1S/C13H14ClNO2/c1-3-13(2,15)12(16)10-7-8-5-4-6-9(14)11(8)17-10/h4-7H,3,15H2,1-2H3
InChIKeyIOZHFJPGQMWAOS-UHFFFAOYSA-N
XLogP3.40
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 ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(7-chloro-1-benzofuran-2-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one
CID 114725597
1-(7-chloro-1-benzofuran-2-yl)-2-ethylbutan-1-one
CID 115810703
2-(aminomethyl)-1-(7-chloro-1-benzofuran-2-yl)butan-1-one
CID 114736660
(Z)-1-(7-chloro-1-benzofuran-2-yl)-2-ethylbut-2-en-1-one
CID 103447457
7-chloro-N-methyl-1-benzofuran-2-carboxamide
CID 84586183
propan-2-yl 7-chloro-1-benzofuran-2-carboxylate
CID 135394390
4-amino-1-(7-chloro-1-benzofuran-2-yl)butan-1-one
CID 114736248
3-(7-chloro-1-benzofuran-2-yl)-3-methylbutanoic acid
CID 114735357
(4-bromophenyl)-(7-chloro-1-benzofuran-2-yl)methanone
CID 112614525
4-(2-aminoethyl)-1-(7-chloro-1-benzofuran-2-yl)heptan-1-one
CID 114736821
(7-chloro-1-benzofuran-2-yl)-(2,3-dimethylphenyl)methanone
CID 115810708
1-(7-chloro-1-benzofuran-2-yl)-3-methoxybutan-1-one
CID 114726061

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(7-chloro-1-benzofuran-2-yl)-2-methylbutan-1-one?
The IUPAC name of 2-amino-1-(7-chloro-1-benzofuran-2-yl)-2-methylbutan-1-one (CID 114736967) is 2-amino-1-(7-chloro-1-benzofuran-2-yl)-2-methylbutan-1-one.
What is the SMILES notation for 2-amino-1-(7-chloro-1-benzofuran-2-yl)-2-methylbutan-1-one?
The canonical SMILES for 2-amino-1-(7-chloro-1-benzofuran-2-yl)-2-methylbutan-1-one is CCC(C)(N)C(=O)c1cc2cccc(Cl)c2o1.
What is the InChIKey of 2-amino-1-(7-chloro-1-benzofuran-2-yl)-2-methylbutan-1-one?
The InChIKey is IOZHFJPGQMWAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-3-13(2,15)12(16)10-7-8-5-4-6-9(14)11(8)17-10/h4-7H,3,15H2,1-2H3.
What are the key properties of 2-amino-1-(7-chloro-1-benzofuran-2-yl)-2-methylbutan-1-one?
2-amino-1-(7-chloro-1-benzofuran-2-yl)-2-methylbutan-1-one has a molecular weight of 251.71 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(7-chloro-1-benzofuran-2-yl)-2-methylbutan-1-one is sourced from PubChem (CID 114736967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).