4,4-dichloro-3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethylbutan-2-amine

C14H19Cl2NS — CID 168763926

IUPAC4,4-dichloro-3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethylbutan-2-amine
SMILESCCNC(C)C(c1ccc2c(c1)SCC2)C(Cl)Cl
InChIInChI=1S/C14H19Cl2NS/c1-3-17-9(2)13(14(15)16)11-5-4-10-6-7-18-12(10)8-11/h4-5,8-9,13-14,17H,3,6-7H2,1-2H3
InChIKeyXJLAUICKBQBZTA-UHFFFAOYSA-N
MW304.29 g/mol
LogP4.22
Rot. Bonds5

About 4,4-dichloro-3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethylbutan-2-amine

4,4-dichloro-3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethylbutan-2-amine (PubChem CID 168763926) has the molecular formula C14H19Cl2NS and a molecular weight of 304.29 g/mol. Its IUPAC name is 4,4-dichloro-3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethylbutan-2-amine.

Molecular Properties

Compound Name4,4-dichloro-3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethylbutan-2-amine
PubChem CID168763926
Molecular FormulaC14H19Cl2NS
Molecular Weight304.29 g/mol
Exact Mass303.06
IUPAC Name4,4-dichloro-3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethylbutan-2-amine
SMILESCCNC(C)C(c1ccc2c(c1)SCC2)C(Cl)Cl
InChIInChI=1S/C14H19Cl2NS/c1-3-17-9(2)13(14(15)16)11-5-4-10-6-7-18-12(10)8-11/h4-5,8-9,13-14,17H,3,6-7H2,1-2H3
InChIKeyXJLAUICKBQBZTA-UHFFFAOYSA-N
XLogP4.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1-benzothiophen-6-yl)-2-(ethylamino)propan-1-ol
CID 168764187
1-chloro-1-(2,3-dihydro-1-benzothiophen-6-yl)-N-methylpropan-2-amine
CID 168764178
4,4,4-trichloro-1-(2,3-dihydro-1-benzothiophen-6-yl)-2-(ethylamino)butan-1-ol
CID 168764185
1,1-dichloro-3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethylbut-3-en-2-amine
CID 168763849
1-(2,3-dihydro-1-benzothiophen-6-yl)-2-(ethylamino)-3-fluoropropan-1-one
CID 168764045
2-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethylpent-1-en-3-amine
CID 168764138
1-(2,3-dihydro-1-benzothiophen-6-yl)propan-2-amine
CID 117284206
2-(3,4-dihydro-2H-thiochromen-7-yl)propan-1-ol
CID 117298054
3-(2,3-dihydro-1-benzothiophen-5-yl)-N-methylbutan-2-amine
CID 168764108
3-(2,3-dihydro-1-benzothiophen-6-yl)-1,1-difluoro-N-methylpropan-2-amine
CID 168764150
3-chloro-2-(2,3-dihydro-1-benzothiophen-5-yl)-N-methylpropan-1-amine
CID 168764149
3-(2,3-dihydro-1-benzothiophen-6-yl)-N-methylbut-3-en-2-amine
CID 168764205

Frequently Asked Questions

What is the IUPAC name of 4,4-dichloro-3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethylbutan-2-amine?
The IUPAC name of 4,4-dichloro-3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethylbutan-2-amine (CID 168763926) is 4,4-dichloro-3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethylbutan-2-amine.
What is the SMILES notation for 4,4-dichloro-3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethylbutan-2-amine?
The canonical SMILES for 4,4-dichloro-3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethylbutan-2-amine is CCNC(C)C(c1ccc2c(c1)SCC2)C(Cl)Cl.
What is the InChIKey of 4,4-dichloro-3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethylbutan-2-amine?
The InChIKey is XJLAUICKBQBZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NS/c1-3-17-9(2)13(14(15)16)11-5-4-10-6-7-18-12(10)8-11/h4-5,8-9,13-14,17H,3,6-7H2,1-2H3.
What are the key properties of 4,4-dichloro-3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethylbutan-2-amine?
4,4-dichloro-3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethylbutan-2-amine has a molecular weight of 304.29 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dichloro-3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethylbutan-2-amine is sourced from PubChem (CID 168763926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).