2-[(4-bromo-5-chlorothiophen-2-yl)methylidene]-N-(2-methylpropyl)butan-1-amine

C13H19BrClNS — CID 102845586

IUPAC2-[(4-bromo-5-chlorothiophen-2-yl)methylidene]-N-(2-methylpropyl)butan-1-amine
SMILESCCC(=Cc1cc(Br)c(Cl)s1)CNCC(C)C
InChIInChI=1S/C13H19BrClNS/c1-4-10(8-16-7-9(2)3)5-11-6-12(14)13(15)17-11/h5-6,9,16H,4,7-8H2,1-3H3
InChIKeyBNPPHMXOLPYUFJ-UHFFFAOYSA-N
MW336.73 g/mol
LogP5.20
Rot. Bonds6

About 2-[(4-bromo-5-chlorothiophen-2-yl)methylidene]-N-(2-methylpropyl)butan-1-amine

2-[(4-bromo-5-chlorothiophen-2-yl)methylidene]-N-(2-methylpropyl)butan-1-amine (PubChem CID 102845586) has the molecular formula C13H19BrClNS and a molecular weight of 336.73 g/mol. Its IUPAC name is 2-[(4-bromo-5-chlorothiophen-2-yl)methylidene]-N-(2-methylpropyl)butan-1-amine.

Molecular Properties

Compound Name2-[(4-bromo-5-chlorothiophen-2-yl)methylidene]-N-(2-methylpropyl)butan-1-amine
PubChem CID102845586
Molecular FormulaC13H19BrClNS
Molecular Weight336.73 g/mol
Exact Mass335.01
IUPAC Name2-[(4-bromo-5-chlorothiophen-2-yl)methylidene]-N-(2-methylpropyl)butan-1-amine
SMILESCCC(=Cc1cc(Br)c(Cl)s1)CNCC(C)C
InChIInChI=1S/C13H19BrClNS/c1-4-10(8-16-7-9(2)3)5-11-6-12(14)13(15)17-11/h5-6,9,16H,4,7-8H2,1-3H3
InChIKeyBNPPHMXOLPYUFJ-UHFFFAOYSA-N
XLogP5.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.73
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-5-chlorothiophen-2-yl)methylidene]-N-(2-methylpropyl)butan-1-amine?
The IUPAC name of 2-[(4-bromo-5-chlorothiophen-2-yl)methylidene]-N-(2-methylpropyl)butan-1-amine (CID 102845586) is 2-[(4-bromo-5-chlorothiophen-2-yl)methylidene]-N-(2-methylpropyl)butan-1-amine.
What is the SMILES notation for 2-[(4-bromo-5-chlorothiophen-2-yl)methylidene]-N-(2-methylpropyl)butan-1-amine?
The canonical SMILES for 2-[(4-bromo-5-chlorothiophen-2-yl)methylidene]-N-(2-methylpropyl)butan-1-amine is CCC(=Cc1cc(Br)c(Cl)s1)CNCC(C)C.
What is the InChIKey of 2-[(4-bromo-5-chlorothiophen-2-yl)methylidene]-N-(2-methylpropyl)butan-1-amine?
The InChIKey is BNPPHMXOLPYUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClNS/c1-4-10(8-16-7-9(2)3)5-11-6-12(14)13(15)17-11/h5-6,9,16H,4,7-8H2,1-3H3.
What are the key properties of 2-[(4-bromo-5-chlorothiophen-2-yl)methylidene]-N-(2-methylpropyl)butan-1-amine?
2-[(4-bromo-5-chlorothiophen-2-yl)methylidene]-N-(2-methylpropyl)butan-1-amine has a molecular weight of 336.73 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-5-chlorothiophen-2-yl)methylidene]-N-(2-methylpropyl)butan-1-amine is sourced from PubChem (CID 102845586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).