3-(4,5-dibromothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine

C13H21Br2NS — CID 80534974

IUPAC3-(4,5-dibromothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine
SMILESCC(C)CNCCC(C)(C)c1cc(Br)c(Br)s1
InChIInChI=1S/C13H21Br2NS/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
InChIKeyNKBDMGZMVICDPR-UHFFFAOYSA-N
MW383.19 g/mol
LogP5.19
Rot. Bonds6

About 3-(4,5-dibromothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine

3-(4,5-dibromothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine (PubChem CID 80534974) has the molecular formula C13H21Br2NS and a molecular weight of 383.19 g/mol. Its IUPAC name is 3-(4,5-dibromothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine.

Molecular Properties

Compound Name3-(4,5-dibromothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine
PubChem CID80534974
Molecular FormulaC13H21Br2NS
Molecular Weight383.19 g/mol
Exact Mass380.98
IUPAC Name3-(4,5-dibromothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine
SMILESCC(C)CNCCC(C)(C)c1cc(Br)c(Br)s1
InChIInChI=1S/C13H21Br2NS/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
InChIKeyNKBDMGZMVICDPR-UHFFFAOYSA-N
XLogP5.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.19
LogP ≤ 55.19
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-bromo-5-chlorothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 102838807
5-(4,5-dibromothiophen-2-yl)-3,3-dimethyl-N-(2-methylpropyl)pentan-1-amine
CID 80535233
3-(5-bromo-2-methylthiophen-3-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 79830232
3-methyl-N-(2-methylpropyl)-3-thiophen-2-ylbutan-1-amine
CID 79830202
3-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-3-methylbutan-1-amine
CID 79990859
3-(3-bromofuran-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 81034088
3-methyl-N-(2-methylpropyl)-3-(2,4,5-trifluorophenyl)butan-1-amine
CID 103304899
3-(5-bromo-4-methylthiophen-2-yl)-N-(2-methoxyethyl)-3-methylbutan-1-amine
CID 79992461
3-(4-bromo-5-methylthiophen-2-yl)-N,3-dimethylbutan-1-amine
CID 102838797
3-(4-iodophenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 79830112
3-(5-fluoro-2-methylphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 81035050
4-(2-bromo-5-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 81035051

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dibromothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine?
The IUPAC name of 3-(4,5-dibromothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine (CID 80534974) is 3-(4,5-dibromothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine.
What is the SMILES notation for 3-(4,5-dibromothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine?
The canonical SMILES for 3-(4,5-dibromothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine is CC(C)CNCCC(C)(C)c1cc(Br)c(Br)s1.
What is the InChIKey of 3-(4,5-dibromothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine?
The InChIKey is NKBDMGZMVICDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21Br2NS/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-(4,5-dibromothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine?
3-(4,5-dibromothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine has a molecular weight of 383.19 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dibromothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine is sourced from PubChem (CID 80534974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).