4,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline

C14H16N2O2S — CID 55037525

IUPAC4,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
SMILESCc1cc(NCc2sccc2C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C14H16N2O2S/c1-9-4-5-19-14(9)8-15-12-6-10(2)11(3)7-13(12)16(17)18/h4-7,15H,8H2,1-3H3
InChIKeyQHBBIPNYJCFGRV-UHFFFAOYSA-N
MW276.36 g/mol
LogP4.19
Rot. Bonds4

About 4,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline

4,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline (PubChem CID 55037525) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 4,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
PubChem CID55037525
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name4,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
SMILESCc1cc(NCc2sccc2C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C14H16N2O2S/c1-9-4-5-19-14(9)8-15-12-6-10(2)11(3)7-13(12)16(17)18/h4-7,15H,8H2,1-3H3
InChIKeyQHBBIPNYJCFGRV-UHFFFAOYSA-N
XLogP4.19
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[(4,5-dimethyl-2-nitroanilino)methyl]thiophen-3-amine
CID 66385600
4-chloro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 43426527
4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 34014238
N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 43426528
N-[(3-methylthiophen-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 43427089
4-[(3-methylthiophen-2-yl)methylamino]-3-nitrobenzonitrile
CID 34014220
N-benzyl-4,5-dimethyl-2-nitroaniline
CID 15256881
2-fluoro-N-[(3-methylthiophen-2-yl)methyl]-6-nitroaniline
CID 81310346
N-[(4-fluoro-2-methylphenyl)methyl]-4,5-dimethyl-2-nitroaniline
CID 63477435
N'-tert-butyl-N-(4,5-dimethyl-2-nitrophenyl)ethane-1,2-diamine
CID 107445565
4,5-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]-2-nitroaniline
CID 62132426
N-[(4,5-dibromofuran-2-yl)methyl]-4,5-dimethyl-2-nitroaniline
CID 63477611

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline?
The IUPAC name of 4,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline (CID 55037525) is 4,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 4,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline?
The canonical SMILES for 4,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline is Cc1cc(NCc2sccc2C)c([N+](=O)[O-])cc1C.
What is the InChIKey of 4,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline?
The InChIKey is QHBBIPNYJCFGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-9-4-5-19-14(9)8-15-12-6-10(2)11(3)7-13(12)16(17)18/h4-7,15H,8H2,1-3H3.
What are the key properties of 4,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline?
4,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline has a molecular weight of 276.36 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 55037525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).