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

C11H15BrClNS — CID 102845636

IUPAC3-(4-bromo-5-chlorothiophen-2-yl)-2-methyl-N-propylprop-2-en-1-amine
SMILESCCCNCC(C)=Cc1cc(Br)c(Cl)s1
InChIInChI=1S/C11H15BrClNS/c1-3-4-14-7-8(2)5-9-6-10(12)11(13)15-9/h5-6,14H,3-4,7H2,1-2H3
InChIKeyYEMLNJBDNKOHPO-UHFFFAOYSA-N
MW308.67 g/mol
LogP4.57
Rot. Bonds5

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

3-(4-bromo-5-chlorothiophen-2-yl)-2-methyl-N-propylprop-2-en-1-amine (PubChem CID 102845636) has the molecular formula C11H15BrClNS and a molecular weight of 308.67 g/mol. Its IUPAC name is 3-(4-bromo-5-chlorothiophen-2-yl)-2-methyl-N-propylprop-2-en-1-amine.

Molecular Properties

Compound Name3-(4-bromo-5-chlorothiophen-2-yl)-2-methyl-N-propylprop-2-en-1-amine
PubChem CID102845636
Molecular FormulaC11H15BrClNS
Molecular Weight308.67 g/mol
Exact Mass306.98
IUPAC Name3-(4-bromo-5-chlorothiophen-2-yl)-2-methyl-N-propylprop-2-en-1-amine
SMILESCCCNCC(C)=Cc1cc(Br)c(Cl)s1
InChIInChI=1S/C11H15BrClNS/c1-3-4-14-7-8(2)5-9-6-10(12)11(13)15-9/h5-6,14H,3-4,7H2,1-2H3
InChIKeyYEMLNJBDNKOHPO-UHFFFAOYSA-N
XLogP4.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.67
LogP ≤ 54.57
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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Related Compounds

3-(4-chlorothiophen-2-yl)-2-methyl-N-propylprop-2-en-1-amine
CID 79426916
2-[(4-bromo-5-chlorothiophen-2-yl)methylidene]-N-(2-methylpropyl)butan-1-amine
CID 102845586
(E)-3-(3-bromothiophen-2-yl)-2-methyl-N-propylprop-2-en-1-amine
CID 115381593
3-(4-bromo-3-methylphenyl)-2-methyl-N-propylprop-2-en-1-amine
CID 79341442
3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methyl-N-propylprop-2-en-1-amine
CID 79341127
3-(4-chloro-3-nitrophenyl)-2-methyl-N-propylprop-2-en-1-amine
CID 79340914
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylprop-2-en-1-amine
CID 102837874
3-(3,5-dimethoxyphenyl)-2-methyl-N-propylprop-2-en-1-amine
CID 79340398
2-methyl-3-(3-methylthiophen-2-yl)-N-propylprop-2-en-1-amine
CID 79340295
1-(4-bromo-5-chlorothiophen-2-yl)-3-methyl-N-propylbutan-1-amine
CID 102828697
2-methyl-N-propyl-3-(1-propylpyrazol-4-yl)prop-2-en-1-amine
CID 103573610
(E)-3-(3-bromo-4-methylphenyl)-N-ethyl-2-methylprop-2-en-1-amine
CID 105411808

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-5-chlorothiophen-2-yl)-2-methyl-N-propylprop-2-en-1-amine?
The IUPAC name of 3-(4-bromo-5-chlorothiophen-2-yl)-2-methyl-N-propylprop-2-en-1-amine (CID 102845636) is 3-(4-bromo-5-chlorothiophen-2-yl)-2-methyl-N-propylprop-2-en-1-amine.
What is the SMILES notation for 3-(4-bromo-5-chlorothiophen-2-yl)-2-methyl-N-propylprop-2-en-1-amine?
The canonical SMILES for 3-(4-bromo-5-chlorothiophen-2-yl)-2-methyl-N-propylprop-2-en-1-amine is CCCNCC(C)=Cc1cc(Br)c(Cl)s1.
What is the InChIKey of 3-(4-bromo-5-chlorothiophen-2-yl)-2-methyl-N-propylprop-2-en-1-amine?
The InChIKey is YEMLNJBDNKOHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrClNS/c1-3-4-14-7-8(2)5-9-6-10(12)11(13)15-9/h5-6,14H,3-4,7H2,1-2H3.
What are the key properties of 3-(4-bromo-5-chlorothiophen-2-yl)-2-methyl-N-propylprop-2-en-1-amine?
3-(4-bromo-5-chlorothiophen-2-yl)-2-methyl-N-propylprop-2-en-1-amine has a molecular weight of 308.67 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-5-chlorothiophen-2-yl)-2-methyl-N-propylprop-2-en-1-amine is sourced from PubChem (CID 102845636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).