4-methyl-N-[(5-nitrothiophen-3-yl)methyl]-2-propoxyaniline

C15H18N2O3S — CID 60935404

IUPAC4-methyl-N-[(5-nitrothiophen-3-yl)methyl]-2-propoxyaniline
SMILESCCCOc1cc(C)ccc1NCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C15H18N2O3S/c1-3-6-20-14-7-11(2)4-5-13(14)16-9-12-8-15(17(18)19)21-10-12/h4-5,7-8,10,16H,3,6,9H2,1-2H3
InChIKeyODCJCWWSHLIVGR-UHFFFAOYSA-N
MW306.39 g/mol
LogP4.37
Rot. Bonds7

About 4-methyl-N-[(5-nitrothiophen-3-yl)methyl]-2-propoxyaniline

4-methyl-N-[(5-nitrothiophen-3-yl)methyl]-2-propoxyaniline (PubChem CID 60935404) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 4-methyl-N-[(5-nitrothiophen-3-yl)methyl]-2-propoxyaniline.

Molecular Properties

Compound Name4-methyl-N-[(5-nitrothiophen-3-yl)methyl]-2-propoxyaniline
PubChem CID60935404
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name4-methyl-N-[(5-nitrothiophen-3-yl)methyl]-2-propoxyaniline
SMILESCCCOc1cc(C)ccc1NCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C15H18N2O3S/c1-3-6-20-14-7-11(2)4-5-13(14)16-9-12-8-15(17(18)19)21-10-12/h4-5,7-8,10,16H,3,6,9H2,1-2H3
InChIKeyODCJCWWSHLIVGR-UHFFFAOYSA-N
XLogP4.37
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 54.37
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-[(4-bromophenyl)methyl]-4-methyl-2-propoxyaniline
CID 63453167
N-[(3-bromothiophen-2-yl)methyl]-4-methyl-2-propoxyaniline
CID 115380179
methyl 4-methyl-3-[(5-nitrothiophen-3-yl)methylamino]benzoate
CID 60810872
5-[(4-methyl-2-propoxyanilino)methyl]thiophene-3-carboxamide
CID 79612277
N-[(4-bromo-3-methylphenyl)methyl]-4-methyl-2-propoxyaniline
CID 66472407
2,4-dimethyl-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 115650278
6-methyl-N-[(5-nitrothiophen-3-yl)methyl]pyridin-3-amine
CID 81498068
2-bromo-4-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 60812585
N-[(5-ethylfuran-2-yl)methyl]-4-methyl-2-propoxyaniline
CID 62347253
2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-5-(trifluoromethyl)aniline
CID 66480932
methyl 4-fluoro-2-[(5-nitrothiophen-3-yl)methylamino]benzoate
CID 60811028
N-(furan-2-ylmethyl)-4-methyl-2-propoxyaniline
CID 54864634

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(5-nitrothiophen-3-yl)methyl]-2-propoxyaniline?
The IUPAC name of 4-methyl-N-[(5-nitrothiophen-3-yl)methyl]-2-propoxyaniline (CID 60935404) is 4-methyl-N-[(5-nitrothiophen-3-yl)methyl]-2-propoxyaniline.
What is the SMILES notation for 4-methyl-N-[(5-nitrothiophen-3-yl)methyl]-2-propoxyaniline?
The canonical SMILES for 4-methyl-N-[(5-nitrothiophen-3-yl)methyl]-2-propoxyaniline is CCCOc1cc(C)ccc1NCc1csc([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-N-[(5-nitrothiophen-3-yl)methyl]-2-propoxyaniline?
The InChIKey is ODCJCWWSHLIVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-3-6-20-14-7-11(2)4-5-13(14)16-9-12-8-15(17(18)19)21-10-12/h4-5,7-8,10,16H,3,6,9H2,1-2H3.
What are the key properties of 4-methyl-N-[(5-nitrothiophen-3-yl)methyl]-2-propoxyaniline?
4-methyl-N-[(5-nitrothiophen-3-yl)methyl]-2-propoxyaniline has a molecular weight of 306.39 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(5-nitrothiophen-3-yl)methyl]-2-propoxyaniline is sourced from PubChem (CID 60935404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).