N-[(5-bromothiophen-3-yl)methyl]-2-chloro-4-methylaniline

C12H11BrClNS — CID 43647053

IUPACN-[(5-bromothiophen-3-yl)methyl]-2-chloro-4-methylaniline
SMILESCc1ccc(NCc2csc(Br)c2)c(Cl)c1
InChIInChI=1S/C12H11BrClNS/c1-8-2-3-11(10(14)4-8)15-6-9-5-12(13)16-7-9/h2-5,7,15H,6H2,1H3
InChIKeyGNDJSIXRVIQSPU-UHFFFAOYSA-N
MW316.65 g/mol
LogP5.08
Rot. Bonds3

About N-[(5-bromothiophen-3-yl)methyl]-2-chloro-4-methylaniline

N-[(5-bromothiophen-3-yl)methyl]-2-chloro-4-methylaniline (PubChem CID 43647053) has the molecular formula C12H11BrClNS and a molecular weight of 316.65 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-2-chloro-4-methylaniline.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-2-chloro-4-methylaniline
PubChem CID43647053
Molecular FormulaC12H11BrClNS
Molecular Weight316.65 g/mol
Exact Mass314.95
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-2-chloro-4-methylaniline
SMILESCc1ccc(NCc2csc(Br)c2)c(Cl)c1
InChIInChI=1S/C12H11BrClNS/c1-8-2-3-11(10(14)4-8)15-6-9-5-12(13)16-7-9/h2-5,7,15H,6H2,1H3
InChIKeyGNDJSIXRVIQSPU-UHFFFAOYSA-N
XLogP5.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.65
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromothiophen-2-yl)methyl]-2-chloro-4-methylaniline
CID 63488835
N-[(5-bromothiophen-3-yl)methyl]-4-methylthiophen-3-amine
CID 115751738
5-bromo-N-[(5-bromothiophen-3-yl)methyl]-2-methoxyaniline
CID 61059947
5-bromo-N-(2-chloro-4-methylphenyl)thiophene-3-carboxamide
CID 43424548
2-chloro-4-methyl-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 43772671
N-[(5-bromothiophen-3-yl)methyl]-3-fluoro-5-methylaniline
CID 79054546
2-[(5-bromothiophen-3-yl)methylamino]-4-chlorobenzonitrile
CID 43681682
4-N-[(5-bromothiophen-3-yl)methyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine
CID 54865415
N-[(5-bromothiophen-3-yl)methyl]-3-chloro-2-imidazol-1-ylaniline
CID 43673667
2-chloro-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-methylaniline
CID 43772637
4-bromo-2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 43091215
N-[(5-bromothiophen-3-yl)methyl]-6-chloropyridazin-3-amine
CID 130747944

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-2-chloro-4-methylaniline?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-2-chloro-4-methylaniline (CID 43647053) is N-[(5-bromothiophen-3-yl)methyl]-2-chloro-4-methylaniline.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-2-chloro-4-methylaniline?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-2-chloro-4-methylaniline is Cc1ccc(NCc2csc(Br)c2)c(Cl)c1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-2-chloro-4-methylaniline?
The InChIKey is GNDJSIXRVIQSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClNS/c1-8-2-3-11(10(14)4-8)15-6-9-5-12(13)16-7-9/h2-5,7,15H,6H2,1H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-2-chloro-4-methylaniline?
N-[(5-bromothiophen-3-yl)methyl]-2-chloro-4-methylaniline has a molecular weight of 316.65 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-2-chloro-4-methylaniline is sourced from PubChem (CID 43647053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).