1-[5-(2,6-dibromo-4-methylphenyl)thiophen-2-yl]-N-methylbutan-1-amine

C16H19Br2NS — CID 43288020

IUPAC1-[5-(2,6-dibromo-4-methylphenyl)thiophen-2-yl]-N-methylbutan-1-amine
SMILESCCCC(NC)c1ccc(-c2c(Br)cc(C)cc2Br)s1
InChIInChI=1S/C16H19Br2NS/c1-4-5-13(19-3)14-6-7-15(20-14)16-11(17)8-10(2)9-12(16)18/h6-9,13,19H,4-5H2,1-3H3
InChIKeyNZMOKEUIZCEZFK-UHFFFAOYSA-N
MW417.21 g/mol
LogP6.31
Rot. Bonds5

About 1-[5-(2,6-dibromo-4-methylphenyl)thiophen-2-yl]-N-methylbutan-1-amine

1-[5-(2,6-dibromo-4-methylphenyl)thiophen-2-yl]-N-methylbutan-1-amine (PubChem CID 43288020) has the molecular formula C16H19Br2NS and a molecular weight of 417.21 g/mol. Its IUPAC name is 1-[5-(2,6-dibromo-4-methylphenyl)thiophen-2-yl]-N-methylbutan-1-amine.

Molecular Properties

Compound Name1-[5-(2,6-dibromo-4-methylphenyl)thiophen-2-yl]-N-methylbutan-1-amine
PubChem CID43288020
Molecular FormulaC16H19Br2NS
Molecular Weight417.21 g/mol
Exact Mass414.96
IUPAC Name1-[5-(2,6-dibromo-4-methylphenyl)thiophen-2-yl]-N-methylbutan-1-amine
SMILESCCCC(NC)c1ccc(-c2c(Br)cc(C)cc2Br)s1
InChIInChI=1S/C16H19Br2NS/c1-4-5-13(19-3)14-6-7-15(20-14)16-11(17)8-10(2)9-12(16)18/h6-9,13,19H,4-5H2,1-3H3
InChIKeyNZMOKEUIZCEZFK-UHFFFAOYSA-N
XLogP6.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.21
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-1-[5-(2,4,6-tribromophenyl)thiophen-2-yl]butan-1-amine
CID 43288060
N-methyl-1-[5-(3-methylphenyl)thiophen-2-yl]butan-1-amine
CID 43287870
1-[5-(2,5-dimethylphenyl)thiophen-2-yl]-N-methylbutan-1-amine
CID 43287930
1-cyclopropyl-1-[5-(2,6-dibromo-4-methylphenyl)thiophen-2-yl]-N-methylmethanamine
CID 43288016
1-[5-(3,5-dimethylphenyl)thiophen-2-yl]-N-propylbutan-1-amine
CID 43287958
N-ethyl-1-[5-(4-methylphenyl)thiophen-2-yl]butan-1-amine
CID 43287471
1-[5-(2,5-dimethylphenyl)thiophen-2-yl]-N-propylbutan-1-amine
CID 43287928
N-methyl-1-(5-methylthiophen-2-yl)pentan-1-amine
CID 43480384
1-(5-bromothiophen-2-yl)-N-methyldodecan-1-amine
CID 65447449
1-[5-(2,5-dimethylphenyl)thiophen-2-yl]-N-methylpropan-1-amine
CID 43287933
1-[5-(2,6-dibromo-4-chlorophenyl)thiophen-2-yl]propan-1-amine
CID 114209207
N-ethyl-1-[5-(5-methyl-3-pyridinyl)thiophen-2-yl]butan-1-amine
CID 107586232

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,6-dibromo-4-methylphenyl)thiophen-2-yl]-N-methylbutan-1-amine?
The IUPAC name of 1-[5-(2,6-dibromo-4-methylphenyl)thiophen-2-yl]-N-methylbutan-1-amine (CID 43288020) is 1-[5-(2,6-dibromo-4-methylphenyl)thiophen-2-yl]-N-methylbutan-1-amine.
What is the SMILES notation for 1-[5-(2,6-dibromo-4-methylphenyl)thiophen-2-yl]-N-methylbutan-1-amine?
The canonical SMILES for 1-[5-(2,6-dibromo-4-methylphenyl)thiophen-2-yl]-N-methylbutan-1-amine is CCCC(NC)c1ccc(-c2c(Br)cc(C)cc2Br)s1.
What is the InChIKey of 1-[5-(2,6-dibromo-4-methylphenyl)thiophen-2-yl]-N-methylbutan-1-amine?
The InChIKey is NZMOKEUIZCEZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Br2NS/c1-4-5-13(19-3)14-6-7-15(20-14)16-11(17)8-10(2)9-12(16)18/h6-9,13,19H,4-5H2,1-3H3.
What are the key properties of 1-[5-(2,6-dibromo-4-methylphenyl)thiophen-2-yl]-N-methylbutan-1-amine?
1-[5-(2,6-dibromo-4-methylphenyl)thiophen-2-yl]-N-methylbutan-1-amine has a molecular weight of 417.21 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,6-dibromo-4-methylphenyl)thiophen-2-yl]-N-methylbutan-1-amine is sourced from PubChem (CID 43288020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).