1-(4-bromo-5-chlorothiophen-2-yl)-3-methyl-N-propylbutan-1-amine

C12H19BrClNS — CID 102828697

IUPAC1-(4-bromo-5-chlorothiophen-2-yl)-3-methyl-N-propylbutan-1-amine
SMILESCCCNC(CC(C)C)c1cc(Br)c(Cl)s1
InChIInChI=1S/C12H19BrClNS/c1-4-5-15-10(6-8(2)3)11-7-9(13)12(14)16-11/h7-8,10,15H,4-6H2,1-3H3
InChIKeyCCFLPQXZLBHTKH-UHFFFAOYSA-N
MW324.72 g/mol
LogP5.25
Rot. Bonds6

About 1-(4-bromo-5-chlorothiophen-2-yl)-3-methyl-N-propylbutan-1-amine

1-(4-bromo-5-chlorothiophen-2-yl)-3-methyl-N-propylbutan-1-amine (PubChem CID 102828697) has the molecular formula C12H19BrClNS and a molecular weight of 324.72 g/mol. Its IUPAC name is 1-(4-bromo-5-chlorothiophen-2-yl)-3-methyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-5-chlorothiophen-2-yl)-3-methyl-N-propylbutan-1-amine
PubChem CID102828697
Molecular FormulaC12H19BrClNS
Molecular Weight324.72 g/mol
Exact Mass323.01
IUPAC Name1-(4-bromo-5-chlorothiophen-2-yl)-3-methyl-N-propylbutan-1-amine
SMILESCCCNC(CC(C)C)c1cc(Br)c(Cl)s1
InChIInChI=1S/C12H19BrClNS/c1-4-5-15-10(6-8(2)3)11-7-9(13)12(14)16-11/h7-8,10,15H,4-6H2,1-3H3
InChIKeyCCFLPQXZLBHTKH-UHFFFAOYSA-N
XLogP5.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.72
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(4-bromo-5-chlorothiophen-2-yl)-2-cyclobutylethyl]propan-1-amine
CID 103163421
N-[1-(4-bromo-5-chlorothiophen-2-yl)-2-(3,4-dimethylphenyl)ethyl]propan-1-amine
CID 102828787
N-[1-(4-bromo-5-chlorothiophen-2-yl)-2-(3-bromophenyl)ethyl]propan-1-amine
CID 102828771
N-[1-(4-bromo-5-chlorothiophen-2-yl)-2-(2,5-dimethylphenyl)ethyl]propan-1-amine
CID 102828833
1-(4-bromo-5-chlorothiophen-2-yl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103208018
N-[(4-bromo-5-chlorothiophen-2-yl)-(2,4,6-trifluorophenyl)methyl]propan-1-amine
CID 102828676
1-(4-bromo-5-chlorothiophen-2-yl)-N-ethyl-3,5,5-trimethylhexan-1-amine
CID 102828609
N-[(4-bromo-5-chlorothiophen-2-yl)-(1-ethylcyclopentyl)methyl]propan-1-amine
CID 102828748
1-(4-bromo-5-chlorothiophen-2-yl)-N-[2-(dimethylamino)ethyl]ethane-1,2-diamine
CID 102839484
N-[(4-bromo-5-chlorothiophen-2-yl)-(3-methylthiophen-2-yl)methyl]propan-1-amine
CID 102828798
N-[(4-bromo-5-chlorothiophen-2-yl)-(2-bromo-4-fluorophenyl)methyl]propan-1-amine
CID 102828790
N-[(4-bromo-5-chlorothiophen-2-yl)-(5-ethylfuran-2-yl)methyl]propan-1-amine
CID 102828702

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-chlorothiophen-2-yl)-3-methyl-N-propylbutan-1-amine?
The IUPAC name of 1-(4-bromo-5-chlorothiophen-2-yl)-3-methyl-N-propylbutan-1-amine (CID 102828697) is 1-(4-bromo-5-chlorothiophen-2-yl)-3-methyl-N-propylbutan-1-amine.
What is the SMILES notation for 1-(4-bromo-5-chlorothiophen-2-yl)-3-methyl-N-propylbutan-1-amine?
The canonical SMILES for 1-(4-bromo-5-chlorothiophen-2-yl)-3-methyl-N-propylbutan-1-amine is CCCNC(CC(C)C)c1cc(Br)c(Cl)s1.
What is the InChIKey of 1-(4-bromo-5-chlorothiophen-2-yl)-3-methyl-N-propylbutan-1-amine?
The InChIKey is CCFLPQXZLBHTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrClNS/c1-4-5-15-10(6-8(2)3)11-7-9(13)12(14)16-11/h7-8,10,15H,4-6H2,1-3H3.
What are the key properties of 1-(4-bromo-5-chlorothiophen-2-yl)-3-methyl-N-propylbutan-1-amine?
1-(4-bromo-5-chlorothiophen-2-yl)-3-methyl-N-propylbutan-1-amine has a molecular weight of 324.72 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-chlorothiophen-2-yl)-3-methyl-N-propylbutan-1-amine is sourced from PubChem (CID 102828697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).