1-(3-chlorothiophen-2-yl)-4-ethoxy-N-ethylbutan-1-amine

C12H20ClNOS — CID 107361923

IUPAC1-(3-chlorothiophen-2-yl)-4-ethoxy-N-ethylbutan-1-amine
SMILESCCNC(CCCOCC)c1sccc1Cl
InChIInChI=1S/C12H20ClNOS/c1-3-14-11(6-5-8-15-4-2)12-10(13)7-9-16-12/h7,9,11,14H,3-6,8H2,1-2H3
InChIKeyVLEJUQJKNYKFDX-UHFFFAOYSA-N
MW261.82 g/mol
LogP3.87
Rot. Bonds8

About 1-(3-chlorothiophen-2-yl)-4-ethoxy-N-ethylbutan-1-amine

1-(3-chlorothiophen-2-yl)-4-ethoxy-N-ethylbutan-1-amine (PubChem CID 107361923) has the molecular formula C12H20ClNOS and a molecular weight of 261.82 g/mol. Its IUPAC name is 1-(3-chlorothiophen-2-yl)-4-ethoxy-N-ethylbutan-1-amine.

Molecular Properties

Compound Name1-(3-chlorothiophen-2-yl)-4-ethoxy-N-ethylbutan-1-amine
PubChem CID107361923
Molecular FormulaC12H20ClNOS
Molecular Weight261.82 g/mol
Exact Mass261.10
IUPAC Name1-(3-chlorothiophen-2-yl)-4-ethoxy-N-ethylbutan-1-amine
SMILESCCNC(CCCOCC)c1sccc1Cl
InChIInChI=1S/C12H20ClNOS/c1-3-14-11(6-5-8-15-4-2)12-10(13)7-9-16-12/h7,9,11,14H,3-6,8H2,1-2H3
InChIKeyVLEJUQJKNYKFDX-UHFFFAOYSA-N
XLogP3.87
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.82
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorothiophen-2-yl)-N-ethyl-3-methoxypropan-1-amine
CID 107359701
1-(3-chlorothiophen-2-yl)-N-ethylundecan-1-amine
CID 115846003
1-(3-chlorothiophen-2-yl)-2-cyclopropyl-N-ethylethanamine
CID 80529187
1-(3-chlorothiophen-2-yl)-N-propyldecan-1-amine
CID 80529601
1-(3-chlorothiophen-2-yl)-N-ethyl-2-propan-2-ylsulfanylethanamine
CID 107359774
1-(3-chlorothiophen-2-yl)-N-ethyl-2-ethylsulfanylethanamine
CID 107359766
1-(3-chlorothiophen-2-yl)-2-cyclopentyl-N-ethylethanamine
CID 80528924
2-(4-chlorophenoxy)-1-(3-chlorothiophen-2-yl)-N-ethylethanamine
CID 107361703
1-(3-chlorothiophen-2-yl)-N-methyltridecan-1-amine
CID 115846498
2-(2-chlorophenyl)-1-(3-chlorothiophen-2-yl)-N-ethylethanamine
CID 80529053
1-(3-chlorothiophen-2-yl)-N-ethyl-2-(thian-4-yl)ethanamine
CID 107361859
1-(3-chlorothiophen-2-yl)-N-ethyl-2-(2,2,3,3-tetrafluoropropoxy)ethanamine
CID 107360376

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorothiophen-2-yl)-4-ethoxy-N-ethylbutan-1-amine?
The IUPAC name of 1-(3-chlorothiophen-2-yl)-4-ethoxy-N-ethylbutan-1-amine (CID 107361923) is 1-(3-chlorothiophen-2-yl)-4-ethoxy-N-ethylbutan-1-amine.
What is the SMILES notation for 1-(3-chlorothiophen-2-yl)-4-ethoxy-N-ethylbutan-1-amine?
The canonical SMILES for 1-(3-chlorothiophen-2-yl)-4-ethoxy-N-ethylbutan-1-amine is CCNC(CCCOCC)c1sccc1Cl.
What is the InChIKey of 1-(3-chlorothiophen-2-yl)-4-ethoxy-N-ethylbutan-1-amine?
The InChIKey is VLEJUQJKNYKFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNOS/c1-3-14-11(6-5-8-15-4-2)12-10(13)7-9-16-12/h7,9,11,14H,3-6,8H2,1-2H3.
What are the key properties of 1-(3-chlorothiophen-2-yl)-4-ethoxy-N-ethylbutan-1-amine?
1-(3-chlorothiophen-2-yl)-4-ethoxy-N-ethylbutan-1-amine has a molecular weight of 261.82 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorothiophen-2-yl)-4-ethoxy-N-ethylbutan-1-amine is sourced from PubChem (CID 107361923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).