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

C13H21BrClNS — CID 102838807

IUPAC3-(4-bromo-5-chlorothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine
SMILESCC(C)CNCCC(C)(C)c1cc(Br)c(Cl)s1
InChIInChI=1S/C13H21BrClNS/c1-9(2)8-16-6-5-13(3,4)11-7-10(14)12(15)17-11/h7,9,16H,5-6,8H2,1-4H3
InChIKeyUJNBEHIDAHTZRK-UHFFFAOYSA-N
MW338.74 g/mol
LogP5.08
Rot. Bonds6

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

3-(4-bromo-5-chlorothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine (PubChem CID 102838807) has the molecular formula C13H21BrClNS and a molecular weight of 338.74 g/mol. Its IUPAC name is 3-(4-bromo-5-chlorothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine.

Molecular Properties

Compound Name3-(4-bromo-5-chlorothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine
PubChem CID102838807
Molecular FormulaC13H21BrClNS
Molecular Weight338.74 g/mol
Exact Mass337.03
IUPAC Name3-(4-bromo-5-chlorothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine
SMILESCC(C)CNCCC(C)(C)c1cc(Br)c(Cl)s1
InChIInChI=1S/C13H21BrClNS/c1-9(2)8-16-6-5-13(3,4)11-7-10(14)12(15)17-11/h7,9,16H,5-6,8H2,1-4H3
InChIKeyUJNBEHIDAHTZRK-UHFFFAOYSA-N
XLogP5.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.74
LogP ≤ 55.08
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-5-chlorothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine?
The IUPAC name of 3-(4-bromo-5-chlorothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine (CID 102838807) is 3-(4-bromo-5-chlorothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine.
What is the SMILES notation for 3-(4-bromo-5-chlorothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine?
The canonical SMILES for 3-(4-bromo-5-chlorothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine is CC(C)CNCCC(C)(C)c1cc(Br)c(Cl)s1.
What is the InChIKey of 3-(4-bromo-5-chlorothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine?
The InChIKey is UJNBEHIDAHTZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrClNS/c1-9(2)8-16-6-5-13(3,4)11-7-10(14)12(15)17-11/h7,9,16H,5-6,8H2,1-4H3.
What are the key properties of 3-(4-bromo-5-chlorothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine?
3-(4-bromo-5-chlorothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine has a molecular weight of 338.74 g/mol, XLogP of 5.08, 6 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)-3-methyl-N-(2-methylpropyl)butan-1-amine is sourced from PubChem (CID 102838807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).