1-(3-chloro-4-methylthiophen-2-yl)-2-ethyl-N-methylbutan-1-amine

C12H20ClNS — CID 103406780

IUPAC1-(3-chloro-4-methylthiophen-2-yl)-2-ethyl-N-methylbutan-1-amine
SMILESCCC(CC)C(NC)c1scc(C)c1Cl
InChIInChI=1S/C12H20ClNS/c1-5-9(6-2)11(14-4)12-10(13)8(3)7-15-12/h7,9,11,14H,5-6H2,1-4H3
InChIKeyHAHBSQHQFQTDRG-UHFFFAOYSA-N
MW245.82 g/mol
LogP4.41
Rot. Bonds5

About 1-(3-chloro-4-methylthiophen-2-yl)-2-ethyl-N-methylbutan-1-amine

1-(3-chloro-4-methylthiophen-2-yl)-2-ethyl-N-methylbutan-1-amine (PubChem CID 103406780) has the molecular formula C12H20ClNS and a molecular weight of 245.82 g/mol. Its IUPAC name is 1-(3-chloro-4-methylthiophen-2-yl)-2-ethyl-N-methylbutan-1-amine.

Molecular Properties

Compound Name1-(3-chloro-4-methylthiophen-2-yl)-2-ethyl-N-methylbutan-1-amine
PubChem CID103406780
Molecular FormulaC12H20ClNS
Molecular Weight245.82 g/mol
Exact Mass245.10
IUPAC Name1-(3-chloro-4-methylthiophen-2-yl)-2-ethyl-N-methylbutan-1-amine
SMILESCCC(CC)C(NC)c1scc(C)c1Cl
InChIInChI=1S/C12H20ClNS/c1-5-9(6-2)11(14-4)12-10(13)8(3)7-15-12/h7,9,11,14H,5-6H2,1-4H3
InChIKeyHAHBSQHQFQTDRG-UHFFFAOYSA-N
XLogP4.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.82
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-methylthiophen-2-yl)-2-methyl-N-propylbutan-1-amine
CID 103406873
2-(aminomethyl)-1-(3-chloro-4-methylthiophen-2-yl)butan-1-ol
CID 103406633
1-(3-chloro-4-methylthiophen-2-yl)-N-ethyl-2-methylpentan-1-amine
CID 107893654
1-(3-chloro-4-methylthiophen-2-yl)-N-methylprop-2-en-1-amine
CID 103406500
1-(3-chloro-4-methylthiophen-2-yl)-2-methylbutan-1-amine
CID 103406871
3-chloro-4-methyl-2-propan-2-ylthiophene
CID 58718163
1-(3-chloro-4-methylthiophen-2-yl)-N-methyl-1-(2,4,6-trimethylphenyl)methanamine
CID 103400697
1-(3-chloro-4-methylthiophen-2-yl)-1-(5-ethylthiophen-2-yl)-N-methylmethanamine
CID 103400647
1-(3-chloro-4-methylthiophen-2-yl)-4-ethylsulfonyl-N-methylbutan-1-amine
CID 103406210
1-(3-chloro-4-methylthiophen-2-yl)-1-(3,5-dimethylphenyl)-N-methylmethanamine
CID 103405261
1-(3-chloro-4-methylthiophen-2-yl)-1-(2-chlorophenyl)-N-methylmethanamine
CID 103405291
1-(3-chloro-4-methylthiophen-2-yl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine
CID 103406327

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylthiophen-2-yl)-2-ethyl-N-methylbutan-1-amine?
The IUPAC name of 1-(3-chloro-4-methylthiophen-2-yl)-2-ethyl-N-methylbutan-1-amine (CID 103406780) is 1-(3-chloro-4-methylthiophen-2-yl)-2-ethyl-N-methylbutan-1-amine.
What is the SMILES notation for 1-(3-chloro-4-methylthiophen-2-yl)-2-ethyl-N-methylbutan-1-amine?
The canonical SMILES for 1-(3-chloro-4-methylthiophen-2-yl)-2-ethyl-N-methylbutan-1-amine is CCC(CC)C(NC)c1scc(C)c1Cl.
What is the InChIKey of 1-(3-chloro-4-methylthiophen-2-yl)-2-ethyl-N-methylbutan-1-amine?
The InChIKey is HAHBSQHQFQTDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNS/c1-5-9(6-2)11(14-4)12-10(13)8(3)7-15-12/h7,9,11,14H,5-6H2,1-4H3.
What are the key properties of 1-(3-chloro-4-methylthiophen-2-yl)-2-ethyl-N-methylbutan-1-amine?
1-(3-chloro-4-methylthiophen-2-yl)-2-ethyl-N-methylbutan-1-amine has a molecular weight of 245.82 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylthiophen-2-yl)-2-ethyl-N-methylbutan-1-amine is sourced from PubChem (CID 103406780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).