3-methyl-4-nitro-N-[phenyl(1,3-thiazol-2-yl)methyl]aniline

C17H15N3O2S — CID 133299712

IUPAC3-methyl-4-nitro-N-[phenyl(1,3-thiazol-2-yl)methyl]aniline
SMILESCc1cc(NC(c2ccccc2)c2nccs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O2S/c1-12-11-14(7-8-15(12)20(21)22)19-16(17-18-9-10-23-17)13-5-3-2-4-6-13/h2-11,16,19H,1H3
InChIKeyXQVJPKDLRFMUTC-UHFFFAOYSA-N
MW325.39 g/mol
LogP4.56
Rot. Bonds5

About 3-methyl-4-nitro-N-[phenyl(1,3-thiazol-2-yl)methyl]aniline

3-methyl-4-nitro-N-[phenyl(1,3-thiazol-2-yl)methyl]aniline (PubChem CID 133299712) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-[phenyl(1,3-thiazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-methyl-4-nitro-N-[phenyl(1,3-thiazol-2-yl)methyl]aniline
PubChem CID133299712
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name3-methyl-4-nitro-N-[phenyl(1,3-thiazol-2-yl)methyl]aniline
SMILESCc1cc(NC(c2ccccc2)c2nccs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O2S/c1-12-11-14(7-8-15(12)20(21)22)19-16(17-18-9-10-23-17)13-5-3-2-4-6-13/h2-11,16,19H,1H3
InChIKeyXQVJPKDLRFMUTC-UHFFFAOYSA-N
XLogP4.56
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 54.56
H-Bond Donors ≤ 51
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

N-methyl-3-nitro-4-[[phenyl(1,3-thiazol-2-yl)methyl]amino]benzenesulfonamide
CID 133299763
5-nitro-2-N-[phenyl(1,3-thiazol-2-yl)methyl]pyrimidine-2,4-diamine
CID 133299726
2,6-dimethyl-N-[phenyl(1,3-thiazol-2-yl)methyl]pyrimidin-4-amine
CID 133299720
3-methyl-N-[1-(4-methylphenyl)propyl]-4-nitroaniline
CID 63455234
N-(3-methyl-4-nitrophenyl)pyrimidin-2-amine
CID 125475479
N-[1-(3,4-dimethylphenyl)ethyl]-3-methyl-4-nitroaniline
CID 63455070
2-(3-methyl-4-nitroanilino)-N-phenylpropanamide
CID 133310966
6-methyl-N-[phenyl(1,3-thiazol-2-yl)methyl]pyrazin-2-amine
CID 133470230
2-[1-(3-methyl-4-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374706
4-methyl-3-nitro-N-(1-phenylethyl)aniline
CID 11572424
N-(2-methoxy-2-phenylethyl)-3-methyl-4-nitroaniline
CID 78895934
N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-methyl-4-nitroaniline
CID 133292536

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-N-[phenyl(1,3-thiazol-2-yl)methyl]aniline?
The IUPAC name of 3-methyl-4-nitro-N-[phenyl(1,3-thiazol-2-yl)methyl]aniline (CID 133299712) is 3-methyl-4-nitro-N-[phenyl(1,3-thiazol-2-yl)methyl]aniline.
What is the SMILES notation for 3-methyl-4-nitro-N-[phenyl(1,3-thiazol-2-yl)methyl]aniline?
The canonical SMILES for 3-methyl-4-nitro-N-[phenyl(1,3-thiazol-2-yl)methyl]aniline is Cc1cc(NC(c2ccccc2)c2nccs2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-N-[phenyl(1,3-thiazol-2-yl)methyl]aniline?
The InChIKey is XQVJPKDLRFMUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-12-11-14(7-8-15(12)20(21)22)19-16(17-18-9-10-23-17)13-5-3-2-4-6-13/h2-11,16,19H,1H3.
What are the key properties of 3-methyl-4-nitro-N-[phenyl(1,3-thiazol-2-yl)methyl]aniline?
3-methyl-4-nitro-N-[phenyl(1,3-thiazol-2-yl)methyl]aniline has a molecular weight of 325.39 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-N-[phenyl(1,3-thiazol-2-yl)methyl]aniline is sourced from PubChem (CID 133299712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).