1-(3-chloro-4-methylthiophen-2-yl)-2-methyl-N-propylbutan-1-amine

C13H22ClNS — CID 103406873

IUPAC1-(3-chloro-4-methylthiophen-2-yl)-2-methyl-N-propylbutan-1-amine
SMILESCCCNC(c1scc(C)c1Cl)C(C)CC
InChIInChI=1S/C13H22ClNS/c1-5-7-15-12(9(3)6-2)13-11(14)10(4)8-16-13/h8-9,12,15H,5-7H2,1-4H3
InChIKeyLDWGEDAJTDHNDK-UHFFFAOYSA-N
MW259.85 g/mol
LogP4.80
Rot. Bonds6

About 1-(3-chloro-4-methylthiophen-2-yl)-2-methyl-N-propylbutan-1-amine

1-(3-chloro-4-methylthiophen-2-yl)-2-methyl-N-propylbutan-1-amine (PubChem CID 103406873) has the molecular formula C13H22ClNS and a molecular weight of 259.85 g/mol. Its IUPAC name is 1-(3-chloro-4-methylthiophen-2-yl)-2-methyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(3-chloro-4-methylthiophen-2-yl)-2-methyl-N-propylbutan-1-amine
PubChem CID103406873
Molecular FormulaC13H22ClNS
Molecular Weight259.85 g/mol
Exact Mass259.12
IUPAC Name1-(3-chloro-4-methylthiophen-2-yl)-2-methyl-N-propylbutan-1-amine
SMILESCCCNC(c1scc(C)c1Cl)C(C)CC
InChIInChI=1S/C13H22ClNS/c1-5-7-15-12(9(3)6-2)13-11(14)10(4)8-16-13/h8-9,12,15H,5-7H2,1-4H3
InChIKeyLDWGEDAJTDHNDK-UHFFFAOYSA-N
XLogP4.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.85
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-methylthiophen-2-yl)-N-ethyl-2-methylpentan-1-amine
CID 107893654
N-[1-(3-chloro-4-methylthiophen-2-yl)-2-ethoxyethyl]propan-1-amine
CID 103406671
1-(3-chloro-4-methylthiophen-2-yl)-2-methylbutan-1-amine
CID 103406871
1-(3-chloro-4-methylthiophen-2-yl)-2-ethyl-N-methylbutan-1-amine
CID 103406780
1-(3-chloro-4-methylthiophen-2-yl)-N-propylnonan-1-amine
CID 103405538
N-[(3-chloro-4-methylthiophen-2-yl)-(4-ethylcyclohexyl)methyl]propan-1-amine
CID 103406324
N-[(3-chloro-4-methylthiophen-2-yl)-(4-ethoxyphenyl)methyl]propan-1-amine
CID 103400889
N-[(3-chloro-4-methylthiophen-2-yl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine
CID 103405377
N-[1-(3-chloro-4-methylthiophen-2-yl)-2-(3,4-dimethylphenyl)ethyl]propan-1-amine
CID 103402410
1-(3-chloro-4-methylthiophen-2-yl)-4-ethylsulfonyl-N-propylbutan-1-amine
CID 103406216
3-chloro-4-methyl-2-propan-2-ylthiophene
CID 58718163
N-[1-(3-chloro-4-methylthiophen-2-yl)-2-(1,3-thiazol-5-yl)ethyl]propan-1-amine
CID 103407156

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylthiophen-2-yl)-2-methyl-N-propylbutan-1-amine?
The IUPAC name of 1-(3-chloro-4-methylthiophen-2-yl)-2-methyl-N-propylbutan-1-amine (CID 103406873) is 1-(3-chloro-4-methylthiophen-2-yl)-2-methyl-N-propylbutan-1-amine.
What is the SMILES notation for 1-(3-chloro-4-methylthiophen-2-yl)-2-methyl-N-propylbutan-1-amine?
The canonical SMILES for 1-(3-chloro-4-methylthiophen-2-yl)-2-methyl-N-propylbutan-1-amine is CCCNC(c1scc(C)c1Cl)C(C)CC.
What is the InChIKey of 1-(3-chloro-4-methylthiophen-2-yl)-2-methyl-N-propylbutan-1-amine?
The InChIKey is LDWGEDAJTDHNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClNS/c1-5-7-15-12(9(3)6-2)13-11(14)10(4)8-16-13/h8-9,12,15H,5-7H2,1-4H3.
What are the key properties of 1-(3-chloro-4-methylthiophen-2-yl)-2-methyl-N-propylbutan-1-amine?
1-(3-chloro-4-methylthiophen-2-yl)-2-methyl-N-propylbutan-1-amine has a molecular weight of 259.85 g/mol, XLogP of 4.80, 6 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-methyl-N-propylbutan-1-amine is sourced from PubChem (CID 103406873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).