N-[(4,7-dichloro-3-ethyl-1-benzothiophen-2-yl)methyl]ethanamine

C13H15Cl2NS — CID 113459883

IUPACN-[(4,7-dichloro-3-ethyl-1-benzothiophen-2-yl)methyl]ethanamine
SMILESCCNCc1sc2c(Cl)ccc(Cl)c2c1CC
InChIInChI=1S/C13H15Cl2NS/c1-3-8-11(7-16-4-2)17-13-10(15)6-5-9(14)12(8)13/h5-6,16H,3-4,7H2,1-2H3
InChIKeyGFCKFYLCYLIEFY-UHFFFAOYSA-N
MW288.24 g/mol
LogP4.88
Rot. Bonds4

About N-[(4,7-dichloro-3-ethyl-1-benzothiophen-2-yl)methyl]ethanamine

N-[(4,7-dichloro-3-ethyl-1-benzothiophen-2-yl)methyl]ethanamine (PubChem CID 113459883) has the molecular formula C13H15Cl2NS and a molecular weight of 288.24 g/mol. Its IUPAC name is N-[(4,7-dichloro-3-ethyl-1-benzothiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4,7-dichloro-3-ethyl-1-benzothiophen-2-yl)methyl]ethanamine
PubChem CID113459883
Molecular FormulaC13H15Cl2NS
Molecular Weight288.24 g/mol
Exact Mass287.03
IUPAC NameN-[(4,7-dichloro-3-ethyl-1-benzothiophen-2-yl)methyl]ethanamine
SMILESCCNCc1sc2c(Cl)ccc(Cl)c2c1CC
InChIInChI=1S/C13H15Cl2NS/c1-3-8-11(7-16-4-2)17-13-10(15)6-5-9(14)12(8)13/h5-6,16H,3-4,7H2,1-2H3
InChIKeyGFCKFYLCYLIEFY-UHFFFAOYSA-N
XLogP4.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.24
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4,7-dichloro-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]-2-methylpropan-1-amine
CID 114377940
N-[(4,7-dichloro-3-methyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine
CID 81049478
N-[[3-(methoxymethyl)-4,7-dimethyl-1-benzothiophen-2-yl]methyl]ethanamine
CID 114377779
N-[(2,6-dichlorophenyl)methyl]ethanamine;hydrochloride
CID 17290765
N-[(4-bromo-7-chloro-3-ethyl-1-benzofuran-2-yl)methyl]ethanamine
CID 113459863
N-[[7-bromo-3-(methoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine
CID 114378246
N-[[2-[(2-chlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 104841272
N-[[4-tert-butyl-2-(3,4-dichlorophenyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 114362614
N-[[7-methoxy-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]ethanamine
CID 114378380
N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 62402688
N-[(5-chloro-3-ethylbenzo[g][1]benzofuran-2-yl)methyl]ethanamine
CID 104843107
N-[[4-fluoro-3-[(2-methylpropan-2-yl)oxymethyl]-1-benzothiophen-2-yl]methyl]ethanamine
CID 62455469

Frequently Asked Questions

What is the IUPAC name of N-[(4,7-dichloro-3-ethyl-1-benzothiophen-2-yl)methyl]ethanamine?
The IUPAC name of N-[(4,7-dichloro-3-ethyl-1-benzothiophen-2-yl)methyl]ethanamine (CID 113459883) is N-[(4,7-dichloro-3-ethyl-1-benzothiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4,7-dichloro-3-ethyl-1-benzothiophen-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(4,7-dichloro-3-ethyl-1-benzothiophen-2-yl)methyl]ethanamine is CCNCc1sc2c(Cl)ccc(Cl)c2c1CC.
What is the InChIKey of N-[(4,7-dichloro-3-ethyl-1-benzothiophen-2-yl)methyl]ethanamine?
The InChIKey is GFCKFYLCYLIEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NS/c1-3-8-11(7-16-4-2)17-13-10(15)6-5-9(14)12(8)13/h5-6,16H,3-4,7H2,1-2H3.
What are the key properties of N-[(4,7-dichloro-3-ethyl-1-benzothiophen-2-yl)methyl]ethanamine?
N-[(4,7-dichloro-3-ethyl-1-benzothiophen-2-yl)methyl]ethanamine has a molecular weight of 288.24 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,7-dichloro-3-ethyl-1-benzothiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 113459883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).