2-(aminomethyl)-1-(7-chloro-1-benzofuran-2-yl)butan-1-one

C13H14ClNO2 — CID 114736660

IUPAC2-(aminomethyl)-1-(7-chloro-1-benzofuran-2-yl)butan-1-one
SMILESCCC(CN)C(=O)c1cc2cccc(Cl)c2o1
InChIInChI=1S/C13H14ClNO2/c1-2-8(7-15)12(16)11-6-9-4-3-5-10(14)13(9)17-11/h3-6,8H,2,7,15H2,1H3
InChIKeyHZTOYXMHJYTAOR-UHFFFAOYSA-N
MW251.71 g/mol
LogP3.25
Rot. Bonds4

About 2-(aminomethyl)-1-(7-chloro-1-benzofuran-2-yl)butan-1-one

2-(aminomethyl)-1-(7-chloro-1-benzofuran-2-yl)butan-1-one (PubChem CID 114736660) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is 2-(aminomethyl)-1-(7-chloro-1-benzofuran-2-yl)butan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-1-(7-chloro-1-benzofuran-2-yl)butan-1-one
PubChem CID114736660
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name2-(aminomethyl)-1-(7-chloro-1-benzofuran-2-yl)butan-1-one
SMILESCCC(CN)C(=O)c1cc2cccc(Cl)c2o1
InChIInChI=1S/C13H14ClNO2/c1-2-8(7-15)12(16)11-6-9-4-3-5-10(14)13(9)17-11/h3-6,8H,2,7,15H2,1H3
InChIKeyHZTOYXMHJYTAOR-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-(7-chloro-1-benzofuran-2-yl)-2-ethylbutan-1-one
CID 115810703
(Z)-1-(7-chloro-1-benzofuran-2-yl)-2-ethylbut-2-en-1-one
CID 103447457
2-amino-1-(7-chloro-1-benzofuran-2-yl)-2-methylbutan-1-one
CID 114736967
1-(7-chloro-1-benzofuran-2-yl)-2-hydroxy-2-phenylethanone
CID 103458183
4-amino-1-(7-chloro-1-benzofuran-2-yl)butan-1-one
CID 114736248
4-(2-aminoethyl)-1-(7-chloro-1-benzofuran-2-yl)heptan-1-one
CID 114736821
7-chloro-N-methyl-1-benzofuran-2-carboxamide
CID 84586183
propan-2-yl 7-chloro-1-benzofuran-2-carboxylate
CID 135394390
1-(7-chloro-1-benzofuran-2-yl)-3-methoxybutan-1-one
CID 114726061
2-amino-1-(7-fluoro-1-benzofuran-2-yl)butan-1-one
CID 114736846
7-chloro-N-(3-hydroxybutyl)-1-benzofuran-2-carboxamide
CID 111970426
(4-bromophenyl)-(7-chloro-1-benzofuran-2-yl)methanone
CID 112614525

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1-(7-chloro-1-benzofuran-2-yl)butan-1-one?
The IUPAC name of 2-(aminomethyl)-1-(7-chloro-1-benzofuran-2-yl)butan-1-one (CID 114736660) is 2-(aminomethyl)-1-(7-chloro-1-benzofuran-2-yl)butan-1-one.
What is the SMILES notation for 2-(aminomethyl)-1-(7-chloro-1-benzofuran-2-yl)butan-1-one?
The canonical SMILES for 2-(aminomethyl)-1-(7-chloro-1-benzofuran-2-yl)butan-1-one is CCC(CN)C(=O)c1cc2cccc(Cl)c2o1.
What is the InChIKey of 2-(aminomethyl)-1-(7-chloro-1-benzofuran-2-yl)butan-1-one?
The InChIKey is HZTOYXMHJYTAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-2-8(7-15)12(16)11-6-9-4-3-5-10(14)13(9)17-11/h3-6,8H,2,7,15H2,1H3.
What are the key properties of 2-(aminomethyl)-1-(7-chloro-1-benzofuran-2-yl)butan-1-one?
2-(aminomethyl)-1-(7-chloro-1-benzofuran-2-yl)butan-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 2-(aminomethyl)-1-(7-chloro-1-benzofuran-2-yl)butan-1-one is sourced from PubChem (CID 114736660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).