2-(3,4-dichlorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine

C17H17Cl2NS — CID 105136455

IUPAC2-(3,4-dichlorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine
SMILESCNC(Cc1ccc(Cl)c(Cl)c1)C1CSc2ccccc21
InChIInChI=1S/C17H17Cl2NS/c1-20-16(9-11-6-7-14(18)15(19)8-11)13-10-21-17-5-3-2-4-12(13)17/h2-8,13,16,20H,9-10H2,1H3
InChIKeyPEWYDTITVMPZQY-UHFFFAOYSA-N
MW338.30 g/mol
LogP5.01
Rot. Bonds4

About 2-(3,4-dichlorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine

2-(3,4-dichlorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine (PubChem CID 105136455) has the molecular formula C17H17Cl2NS and a molecular weight of 338.30 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine
PubChem CID105136455
Molecular FormulaC17H17Cl2NS
Molecular Weight338.30 g/mol
Exact Mass337.05
IUPAC Name2-(3,4-dichlorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine
SMILESCNC(Cc1ccc(Cl)c(Cl)c1)C1CSc2ccccc21
InChIInChI=1S/C17H17Cl2NS/c1-20-16(9-11-6-7-14(18)15(19)8-11)13-10-21-17-5-3-2-4-12(13)17/h2-8,13,16,20H,9-10H2,1H3
InChIKeyPEWYDTITVMPZQY-UHFFFAOYSA-N
XLogP5.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.30
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-dihydro-1-benzothiophen-3-yl)-2-(5-ethyl-2-pyridinyl)-N-methylethanamine
CID 105168842
2-(3-chlorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-ethylethanamine
CID 105085901
[2-(2-chlorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethyl]hydrazine
CID 105286555
[2-(3-chloro-2-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethyl]hydrazine
CID 102868730
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methyl-3-methylidenepentan-1-amine
CID 105163853
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methyl-3-methylsulfonylpropan-1-amine
CID 114984074
[1-(2,3-dihydro-1-benzothiophen-3-yl)-2-(3-fluorophenyl)ethyl]hydrazine
CID 105286394
1-(2,3-dihydro-1-benzothiophen-3-yl)-1-(4-ethylphenyl)-N-methylmethanamine
CID 105121368
2-(3,4-dichlorophenyl)-N-methyl-1-(oxan-2-yl)ethanamine
CID 115843395
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylhex-5-en-1-amine
CID 105152995
2-(5-bromo-3-pyridinyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-ethylethanamine
CID 105181172
2-(3,4-dichlorophenyl)-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-N-methylethanamine
CID 79732112

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine (CID 105136455) is 2-(3,4-dichlorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine is CNC(Cc1ccc(Cl)c(Cl)c1)C1CSc2ccccc21.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine?
The InChIKey is PEWYDTITVMPZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NS/c1-20-16(9-11-6-7-14(18)15(19)8-11)13-10-21-17-5-3-2-4-12(13)17/h2-8,13,16,20H,9-10H2,1H3.
What are the key properties of 2-(3,4-dichlorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine?
2-(3,4-dichlorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine has a molecular weight of 338.30 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine is sourced from PubChem (CID 105136455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).