5-bromo-2,4-dimethoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline

C13H15BrN2O2S — CID 86817191

IUPAC5-bromo-2,4-dimethoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline
SMILESCOc1cc(OC)c(NCc2scnc2C)cc1Br
InChIInChI=1S/C13H15BrN2O2S/c1-8-13(19-7-16-8)6-15-10-4-9(14)11(17-2)5-12(10)18-3/h4-5,7,15H,6H2,1-3H3
InChIKeyLGNJNEOYPZHSGV-UHFFFAOYSA-N
MW343.25 g/mol
LogP3.84
Rot. Bonds5

About 5-bromo-2,4-dimethoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline

5-bromo-2,4-dimethoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline (PubChem CID 86817191) has the molecular formula C13H15BrN2O2S and a molecular weight of 343.25 g/mol. Its IUPAC name is 5-bromo-2,4-dimethoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name5-bromo-2,4-dimethoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline
PubChem CID86817191
Molecular FormulaC13H15BrN2O2S
Molecular Weight343.25 g/mol
Exact Mass342.00
IUPAC Name5-bromo-2,4-dimethoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline
SMILESCOc1cc(OC)c(NCc2scnc2C)cc1Br
InChIInChI=1S/C13H15BrN2O2S/c1-8-13(19-7-16-8)6-15-10-4-9(14)11(17-2)5-12(10)18-3/h4-5,7,15H,6H2,1-3H3
InChIKeyLGNJNEOYPZHSGV-UHFFFAOYSA-N
XLogP3.84
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4,5-dimethoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline
CID 82888402
1-(3-bromo-4-methoxyphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 63280036
3-bromo-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 82800798
4-methoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline
CID 63280851
2-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridin-3-amine
CID 75356106
2-methyl-1-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzene-1,4-diamine
CID 63280783
2,4-dibromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-5-methoxyaniline
CID 103412784
2,4-dibromo-5-methoxy-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 103411305
5-bromo-2,4-dimethoxy-N-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]aniline
CID 99701326
1-(4,5-dimethoxy-2-methylsulfanylphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
CID 64988354
6-methoxy-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 80829595
2-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzenesulfonamide
CID 63280801

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,4-dimethoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline?
The IUPAC name of 5-bromo-2,4-dimethoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline (CID 86817191) is 5-bromo-2,4-dimethoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline.
What is the SMILES notation for 5-bromo-2,4-dimethoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline?
The canonical SMILES for 5-bromo-2,4-dimethoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline is COc1cc(OC)c(NCc2scnc2C)cc1Br.
What is the InChIKey of 5-bromo-2,4-dimethoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline?
The InChIKey is LGNJNEOYPZHSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2S/c1-8-13(19-7-16-8)6-15-10-4-9(14)11(17-2)5-12(10)18-3/h4-5,7,15H,6H2,1-3H3.
What are the key properties of 5-bromo-2,4-dimethoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline?
5-bromo-2,4-dimethoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline has a molecular weight of 343.25 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,4-dimethoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline is sourced from PubChem (CID 86817191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).