1-(4-bromo-3-nitrophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)methanamine

C12H12BrN3O2S — CID 113335287

IUPAC1-(4-bromo-3-nitrophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)methanamine
SMILESCN(Cc1ccc(Br)c([N+](=O)[O-])c1)Cc1cscn1
InChIInChI=1S/C12H12BrN3O2S/c1-15(6-10-7-19-8-14-10)5-9-2-3-11(13)12(4-9)16(17)18/h2-4,7-8H,5-6H2,1H3
InChIKeyRTQKBQGJEFSTEZ-UHFFFAOYSA-N
MW342.22 g/mol
LogP3.45
Rot. Bonds5

About 1-(4-bromo-3-nitrophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)methanamine

1-(4-bromo-3-nitrophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)methanamine (PubChem CID 113335287) has the molecular formula C12H12BrN3O2S and a molecular weight of 342.22 g/mol. Its IUPAC name is 1-(4-bromo-3-nitrophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(4-bromo-3-nitrophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)methanamine
PubChem CID113335287
Molecular FormulaC12H12BrN3O2S
Molecular Weight342.22 g/mol
Exact Mass340.98
IUPAC Name1-(4-bromo-3-nitrophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)methanamine
SMILESCN(Cc1ccc(Br)c([N+](=O)[O-])c1)Cc1cscn1
InChIInChI=1S/C12H12BrN3O2S/c1-15(6-10-7-19-8-14-10)5-9-2-3-11(13)12(4-9)16(17)18/h2-4,7-8H,5-6H2,1H3
InChIKeyRTQKBQGJEFSTEZ-UHFFFAOYSA-N
XLogP3.45
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-3-nitrophenyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]methanamine
CID 75470766
N-[(4-bromo-3-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine
CID 115557627
N-[(4-bromo-3-nitrophenyl)methyl]-2,2-difluoro-N-methylethanamine
CID 115882440
N-[(4-bromo-3-nitrophenyl)methyl]-1-(3-chlorophenyl)-N-methylmethanamine
CID 115557639
4-bromo-N-methyl-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 55010017
N'-[(4-bromo-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine
CID 115558582
1-(4-chlorophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)methanamine
CID 47014021
2-[2-[(4-bromo-3-nitrophenyl)methyl-methylamino]ethoxy]ethanol
CID 114243049
4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzoic acid
CID 54885489
N-ethyl-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-nitroaniline
CID 62181919
2,5-difluoro-N-methyl-3-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 107121992
3-chloro-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-5-nitropyridin-2-amine
CID 133309856

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-nitrophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)methanamine?
The IUPAC name of 1-(4-bromo-3-nitrophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)methanamine (CID 113335287) is 1-(4-bromo-3-nitrophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)methanamine.
What is the SMILES notation for 1-(4-bromo-3-nitrophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)methanamine?
The canonical SMILES for 1-(4-bromo-3-nitrophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)methanamine is CN(Cc1ccc(Br)c([N+](=O)[O-])c1)Cc1cscn1.
What is the InChIKey of 1-(4-bromo-3-nitrophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)methanamine?
The InChIKey is RTQKBQGJEFSTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2S/c1-15(6-10-7-19-8-14-10)5-9-2-3-11(13)12(4-9)16(17)18/h2-4,7-8H,5-6H2,1H3.
What are the key properties of 1-(4-bromo-3-nitrophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)methanamine?
1-(4-bromo-3-nitrophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)methanamine has a molecular weight of 342.22 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-nitrophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)methanamine is sourced from PubChem (CID 113335287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).