1-(1-benzothiophen-3-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine

C17H15Cl2NS — CID 115830435

IUPAC1-(1-benzothiophen-3-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine
SMILESCNC(Cc1c(Cl)cccc1Cl)c1csc2ccccc12
InChIInChI=1S/C17H15Cl2NS/c1-20-16(9-12-14(18)6-4-7-15(12)19)13-10-21-17-8-3-2-5-11(13)17/h2-8,10,16,20H,9H2,1H3
InChIKeyUKYJDGVJIRJNBF-UHFFFAOYSA-N
MW336.29 g/mol
LogP5.71
Rot. Bonds4

About 1-(1-benzothiophen-3-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine

1-(1-benzothiophen-3-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine (PubChem CID 115830435) has the molecular formula C17H15Cl2NS and a molecular weight of 336.29 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine
PubChem CID115830435
Molecular FormulaC17H15Cl2NS
Molecular Weight336.29 g/mol
Exact Mass335.03
IUPAC Name1-(1-benzothiophen-3-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine
SMILESCNC(Cc1c(Cl)cccc1Cl)c1csc2ccccc12
InChIInChI=1S/C17H15Cl2NS/c1-20-16(9-12-14(18)6-4-7-15(12)19)13-10-21-17-8-3-2-5-11(13)17/h2-8,10,16,20H,9H2,1H3
InChIKeyUKYJDGVJIRJNBF-UHFFFAOYSA-N
XLogP5.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.29
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-benzothiophen-3-yl)-2-(3-chlorophenyl)-N-methylethanamine
CID 63507542
1-(1-benzothiophen-3-yl)-2-(3-chloro-4-pyridinyl)-N-methylethanamine
CID 115984876
1-(1-benzothiophen-3-yl)-2-(3,5-dimethylphenyl)-N-methylethanamine
CID 115800455
3-(1-benzothiophen-3-yl)-3-(methylamino)propan-1-ol
CID 116952885
1-(1-benzothiophen-3-yl)-N-methylpropane-1,3-diamine
CID 116948479
1-(1-benzothiophen-3-yl)-N-methyl-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 105019355
1-(1-benzothiophen-3-yl)-2-(2-chlorophenyl)-N-ethylethanamine
CID 43492316
4-(1-benzothiophen-3-yl)-4-(methylamino)butan-1-ol
CID 116953028
1-(1-benzothiophen-3-yl)-N-methyl-2-(5-methyl-2-pyridinyl)ethanamine
CID 66447520
1-(1-benzothiophen-3-yl)-N-methyl-2-(3-methyl-2-pyridinyl)ethanamine
CID 66447856
1-(1-benzothiophen-3-yl)-N,3,4,4-tetramethylpentan-1-amine
CID 63833773
1-(1-benzothiophen-3-yl)-N-(2-chlorophenyl)ethane-1,2-diamine
CID 65377930

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine?
The IUPAC name of 1-(1-benzothiophen-3-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine (CID 115830435) is 1-(1-benzothiophen-3-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine is CNC(Cc1c(Cl)cccc1Cl)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine?
The InChIKey is UKYJDGVJIRJNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NS/c1-20-16(9-12-14(18)6-4-7-15(12)19)13-10-21-17-8-3-2-5-11(13)17/h2-8,10,16,20H,9H2,1H3.
What are the key properties of 1-(1-benzothiophen-3-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine?
1-(1-benzothiophen-3-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine has a molecular weight of 336.29 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine is sourced from PubChem (CID 115830435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).