4-(2-aminoethyl)-1-(7-chloro-1-benzofuran-2-yl)heptan-1-one

C17H22ClNO2 — CID 114736821

IUPAC4-(2-aminoethyl)-1-(7-chloro-1-benzofuran-2-yl)heptan-1-one
SMILESCCCC(CCN)CCC(=O)c1cc2cccc(Cl)c2o1
InChIInChI=1S/C17H22ClNO2/c1-2-4-12(9-10-19)7-8-15(20)16-11-13-5-3-6-14(18)17(13)21-16/h3,5-6,11-12H,2,4,7-10,19H2,1H3
InChIKeyLRDWAQCZQJTXOL-UHFFFAOYSA-N
MW307.82 g/mol
LogP4.81
Rot. Bonds8

About 4-(2-aminoethyl)-1-(7-chloro-1-benzofuran-2-yl)heptan-1-one

4-(2-aminoethyl)-1-(7-chloro-1-benzofuran-2-yl)heptan-1-one (PubChem CID 114736821) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is 4-(2-aminoethyl)-1-(7-chloro-1-benzofuran-2-yl)heptan-1-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-1-(7-chloro-1-benzofuran-2-yl)heptan-1-one
PubChem CID114736821
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC Name4-(2-aminoethyl)-1-(7-chloro-1-benzofuran-2-yl)heptan-1-one
SMILESCCCC(CCN)CCC(=O)c1cc2cccc(Cl)c2o1
InChIInChI=1S/C17H22ClNO2/c1-2-4-12(9-10-19)7-8-15(20)16-11-13-5-3-6-14(18)17(13)21-16/h3,5-6,11-12H,2,4,7-10,19H2,1H3
InChIKeyLRDWAQCZQJTXOL-UHFFFAOYSA-N
XLogP4.81
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-aminoethyl)-1-(5-chloro-1-benzofuran-2-yl)heptan-1-one
CID 114736824
6-amino-4-ethyl-1-(7-methyl-1-benzofuran-2-yl)hexan-1-one
CID 114736731
4-amino-1-(7-chloro-1-benzofuran-2-yl)butan-1-one
CID 114736248
2-(aminomethyl)-1-(7-chloro-1-benzofuran-2-yl)butan-1-one
CID 114736660
1-(7-chloro-1-benzofuran-2-yl)-2-ethylbutan-1-one
CID 115810703
1-(7-chloro-1-benzofuran-2-yl)-3-pyridin-4-ylpropan-1-one
CID 105133323
1-(7-chloro-1-benzofuran-2-yl)-3-methoxybutan-1-one
CID 114726061
2-amino-1-(7-chloro-1-benzofuran-2-yl)-2-methylbutan-1-one
CID 114736967
5-(2-aminoethyl)-1-(2-chlorophenyl)octan-2-one
CID 116582920
7-chloro-N-methyl-1-benzofuran-2-carboxamide
CID 84586183
1-(7-ethyl-1-benzofuran-2-yl)butan-1-one
CID 65427841
1-(7-propan-2-yl-1-benzofuran-2-yl)butan-1-one
CID 65427273

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-1-(7-chloro-1-benzofuran-2-yl)heptan-1-one?
The IUPAC name of 4-(2-aminoethyl)-1-(7-chloro-1-benzofuran-2-yl)heptan-1-one (CID 114736821) is 4-(2-aminoethyl)-1-(7-chloro-1-benzofuran-2-yl)heptan-1-one.
What is the SMILES notation for 4-(2-aminoethyl)-1-(7-chloro-1-benzofuran-2-yl)heptan-1-one?
The canonical SMILES for 4-(2-aminoethyl)-1-(7-chloro-1-benzofuran-2-yl)heptan-1-one is CCCC(CCN)CCC(=O)c1cc2cccc(Cl)c2o1.
What is the InChIKey of 4-(2-aminoethyl)-1-(7-chloro-1-benzofuran-2-yl)heptan-1-one?
The InChIKey is LRDWAQCZQJTXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO2/c1-2-4-12(9-10-19)7-8-15(20)16-11-13-5-3-6-14(18)17(13)21-16/h3,5-6,11-12H,2,4,7-10,19H2,1H3.
What are the key properties of 4-(2-aminoethyl)-1-(7-chloro-1-benzofuran-2-yl)heptan-1-one?
4-(2-aminoethyl)-1-(7-chloro-1-benzofuran-2-yl)heptan-1-one has a molecular weight of 307.82 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-1-(7-chloro-1-benzofuran-2-yl)heptan-1-one is sourced from PubChem (CID 114736821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).