4-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-2-nitroaniline

C13H16N4O2S — CID 62209250

IUPAC4-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-2-nitroaniline
SMILESCc1nc(CN(C)Cc2ccc(N)c([N+](=O)[O-])c2)cs1
InChIInChI=1S/C13H16N4O2S/c1-9-15-11(8-20-9)7-16(2)6-10-3-4-12(14)13(5-10)17(18)19/h3-5,8H,6-7,14H2,1-2H3
InChIKeyWSGBFJGBHKRSLA-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.57
Rot. Bonds5

About 4-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-2-nitroaniline

4-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-2-nitroaniline (PubChem CID 62209250) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-2-nitroaniline
PubChem CID62209250
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name4-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-2-nitroaniline
SMILESCc1nc(CN(C)Cc2ccc(N)c([N+](=O)[O-])c2)cs1
InChIInChI=1S/C13H16N4O2S/c1-9-15-11(8-20-9)7-16(2)6-10-3-4-12(14)13(5-10)17(18)19/h3-5,8H,6-7,14H2,1-2H3
InChIKeyWSGBFJGBHKRSLA-UHFFFAOYSA-N
XLogP2.57
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]aniline
CID 113335112
4-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2-nitroaniline
CID 62184539
4-[[2-methoxyethyl(methyl)amino]methyl]-2-nitroaniline
CID 55046715
N-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-6-nitroaniline
CID 107351043
2-fluoro-5-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]benzonitrile
CID 103758436
5-amino-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitrobenzamide
CID 62161200
5-chloro-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]aniline
CID 62101572
4-[[methyl(3-methylbutan-2-yl)amino]methyl]-2-nitroaniline
CID 62182775
3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrobenzenesulfonamide
CID 82847743
N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(3-pyridin-4-ylphenyl)methanamine
CID 75470714
4-[(4-methoxy-N-methylanilino)methyl]-2-nitroaniline
CID 62208050
2-nitro-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline
CID 62182979

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-2-nitroaniline?
The IUPAC name of 4-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-2-nitroaniline (CID 62209250) is 4-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-2-nitroaniline.
What is the SMILES notation for 4-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-2-nitroaniline?
The canonical SMILES for 4-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-2-nitroaniline is Cc1nc(CN(C)Cc2ccc(N)c([N+](=O)[O-])c2)cs1.
What is the InChIKey of 4-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-2-nitroaniline?
The InChIKey is WSGBFJGBHKRSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-9-15-11(8-20-9)7-16(2)6-10-3-4-12(14)13(5-10)17(18)19/h3-5,8H,6-7,14H2,1-2H3.
What are the key properties of 4-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-2-nitroaniline?
4-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-2-nitroaniline has a molecular weight of 292.36 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-2-nitroaniline is sourced from PubChem (CID 62209250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).