3-(2,5-dichlorothiophen-3-yl)-3-methyl-N-propylbutan-1-amine

C12H19Cl2NS — CID 79830855

IUPAC3-(2,5-dichlorothiophen-3-yl)-3-methyl-N-propylbutan-1-amine
SMILESCCCNCCC(C)(C)c1cc(Cl)sc1Cl
InChIInChI=1S/C12H19Cl2NS/c1-4-6-15-7-5-12(2,3)9-8-10(13)16-11(9)14/h8,15H,4-7H2,1-3H3
InChIKeyVICIPXNJQRLGBX-UHFFFAOYSA-N
MW280.26 g/mol
LogP4.72
Rot. Bonds6

About 3-(2,5-dichlorothiophen-3-yl)-3-methyl-N-propylbutan-1-amine

3-(2,5-dichlorothiophen-3-yl)-3-methyl-N-propylbutan-1-amine (PubChem CID 79830855) has the molecular formula C12H19Cl2NS and a molecular weight of 280.26 g/mol. Its IUPAC name is 3-(2,5-dichlorothiophen-3-yl)-3-methyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name3-(2,5-dichlorothiophen-3-yl)-3-methyl-N-propylbutan-1-amine
PubChem CID79830855
Molecular FormulaC12H19Cl2NS
Molecular Weight280.26 g/mol
Exact Mass279.06
IUPAC Name3-(2,5-dichlorothiophen-3-yl)-3-methyl-N-propylbutan-1-amine
SMILESCCCNCCC(C)(C)c1cc(Cl)sc1Cl
InChIInChI=1S/C12H19Cl2NS/c1-4-6-15-7-5-12(2,3)9-8-10(13)16-11(9)14/h8,15H,4-7H2,1-3H3
InChIKeyVICIPXNJQRLGBX-UHFFFAOYSA-N
XLogP4.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichlorothiophen-3-yl)-3-methyl-N-propylbutan-1-amine?
The IUPAC name of 3-(2,5-dichlorothiophen-3-yl)-3-methyl-N-propylbutan-1-amine (CID 79830855) is 3-(2,5-dichlorothiophen-3-yl)-3-methyl-N-propylbutan-1-amine.
What is the SMILES notation for 3-(2,5-dichlorothiophen-3-yl)-3-methyl-N-propylbutan-1-amine?
The canonical SMILES for 3-(2,5-dichlorothiophen-3-yl)-3-methyl-N-propylbutan-1-amine is CCCNCCC(C)(C)c1cc(Cl)sc1Cl.
What is the InChIKey of 3-(2,5-dichlorothiophen-3-yl)-3-methyl-N-propylbutan-1-amine?
The InChIKey is VICIPXNJQRLGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19Cl2NS/c1-4-6-15-7-5-12(2,3)9-8-10(13)16-11(9)14/h8,15H,4-7H2,1-3H3.
What are the key properties of 3-(2,5-dichlorothiophen-3-yl)-3-methyl-N-propylbutan-1-amine?
3-(2,5-dichlorothiophen-3-yl)-3-methyl-N-propylbutan-1-amine has a molecular weight of 280.26 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichlorothiophen-3-yl)-3-methyl-N-propylbutan-1-amine is sourced from PubChem (CID 79830855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).