4-(2-aminoethyl)-1-(5-chloro-1-benzofuran-2-yl)heptan-1-one

C17H22ClNO2 — CID 114736824

IUPAC4-(2-aminoethyl)-1-(5-chloro-1-benzofuran-2-yl)heptan-1-one
SMILESCCCC(CCN)CCC(=O)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C17H22ClNO2/c1-2-3-12(8-9-19)4-6-15(20)17-11-13-10-14(18)5-7-16(13)21-17/h5,7,10-12H,2-4,6,8-9,19H2,1H3
InChIKeyZMFQSKQJDQRNLH-UHFFFAOYSA-N
MW307.82 g/mol
LogP4.81
Rot. Bonds8

About 4-(2-aminoethyl)-1-(5-chloro-1-benzofuran-2-yl)heptan-1-one

4-(2-aminoethyl)-1-(5-chloro-1-benzofuran-2-yl)heptan-1-one (PubChem CID 114736824) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is 4-(2-aminoethyl)-1-(5-chloro-1-benzofuran-2-yl)heptan-1-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-1-(5-chloro-1-benzofuran-2-yl)heptan-1-one
PubChem CID114736824
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC Name4-(2-aminoethyl)-1-(5-chloro-1-benzofuran-2-yl)heptan-1-one
SMILESCCCC(CCN)CCC(=O)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C17H22ClNO2/c1-2-3-12(8-9-19)4-6-15(20)17-11-13-10-14(18)5-7-16(13)21-17/h5,7,10-12H,2-4,6,8-9,19H2,1H3
InChIKeyZMFQSKQJDQRNLH-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-(7-chloro-1-benzofuran-2-yl)heptan-1-one
CID 114736821
3-amino-1-(5-chloro-1-benzofuran-2-yl)hexan-1-one
CID 114737318
1-(5-chloro-1-benzofuran-2-yl)propan-1-one
CID 65425941
4-amino-1-(5-chloro-1-benzofuran-2-yl)butan-1-one
CID 114736251
1-(5-chloro-1-benzofuran-2-yl)-3-propoxypropan-1-one
CID 105132223
4-amino-1-(5-chloro-1-benzofuran-2-yl)-3-methylbutan-1-one
CID 114737094
1-(5-chloro-1-benzofuran-2-yl)-4-(propan-2-ylamino)butan-1-one
CID 114736347
5-amino-1-(5-chloro-1-benzofuran-2-yl)-2-methylpentan-1-one
CID 114737402
2-amino-1-(5-chloro-1-benzofuran-2-yl)-3-methylpentan-1-one
CID 114736238
1-(5-chloro-1-benzofuran-2-yl)-2-ethylhexan-1-one
CID 115808509
1-(5-chloro-1-benzofuran-2-yl)-3-(ethylamino)butan-1-one
CID 114736502
1-(5-chloro-1-benzofuran-2-yl)-2-(2-methylpropylsulfanyl)ethanone
CID 115573247

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-1-(5-chloro-1-benzofuran-2-yl)heptan-1-one?
The IUPAC name of 4-(2-aminoethyl)-1-(5-chloro-1-benzofuran-2-yl)heptan-1-one (CID 114736824) is 4-(2-aminoethyl)-1-(5-chloro-1-benzofuran-2-yl)heptan-1-one.
What is the SMILES notation for 4-(2-aminoethyl)-1-(5-chloro-1-benzofuran-2-yl)heptan-1-one?
The canonical SMILES for 4-(2-aminoethyl)-1-(5-chloro-1-benzofuran-2-yl)heptan-1-one is CCCC(CCN)CCC(=O)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 4-(2-aminoethyl)-1-(5-chloro-1-benzofuran-2-yl)heptan-1-one?
The InChIKey is ZMFQSKQJDQRNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO2/c1-2-3-12(8-9-19)4-6-15(20)17-11-13-10-14(18)5-7-16(13)21-17/h5,7,10-12H,2-4,6,8-9,19H2,1H3.
What are the key properties of 4-(2-aminoethyl)-1-(5-chloro-1-benzofuran-2-yl)heptan-1-one?
4-(2-aminoethyl)-1-(5-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-(5-chloro-1-benzofuran-2-yl)heptan-1-one is sourced from PubChem (CID 114736824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).