1-[4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-3-nitrophenyl]ethanone

C15H16N2O3S — CID 9338295

IUPAC1-[4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N(C)Cc2sccc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H16N2O3S/c1-10-6-7-21-15(10)9-16(3)13-5-4-12(11(2)18)8-14(13)17(19)20/h4-8H,9H2,1-3H3
InChIKeyQUOHQFPYMSDNIZ-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.80
Rot. Bonds5

About 1-[4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-3-nitrophenyl]ethanone

1-[4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-3-nitrophenyl]ethanone (PubChem CID 9338295) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 1-[4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-3-nitrophenyl]ethanone
PubChem CID9338295
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name1-[4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N(C)Cc2sccc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H16N2O3S/c1-10-6-7-21-15(10)9-16(3)13-5-4-12(11(2)18)8-14(13)17(19)20/h4-8H,9H2,1-3H3
InChIKeyQUOHQFPYMSDNIZ-UHFFFAOYSA-N
XLogP3.80
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.80
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-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrophenyl]ethanone
CID 9113751
1-[4-[methyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone
CID 43272207
1-[4-[methyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanone
CID 115967648
1-[4-[furan-3-ylmethyl(methyl)amino]-3-nitrophenyl]ethanone
CID 47357912
1-[4-[methyl(pyridin-2-ylmethyl)amino]-3-nitrophenyl]ethanone
CID 43565070
1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanone
CID 61038514
N-methyl-4-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]-3-nitrobenzamide
CID 18115430
1-[4-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-3-nitrophenyl]ethanone
CID 9113301
4-ethoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-nitrobenzamide
CID 9020526
4-[benzyl(methyl)amino]-3-nitrobenzamide
CID 4883612
4-[methyl(pyridin-4-ylmethyl)amino]-3-nitrobenzoic acid
CID 43420429
4-[(3,4-difluorophenyl)methyl-methylamino]-3-nitrobenzamide
CID 39985138

Frequently Asked Questions

What is the IUPAC name of 1-[4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-3-nitrophenyl]ethanone (CID 9338295) is 1-[4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-3-nitrophenyl]ethanone is CC(=O)c1ccc(N(C)Cc2sccc2C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-3-nitrophenyl]ethanone?
The InChIKey is QUOHQFPYMSDNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-10-6-7-21-15(10)9-16(3)13-5-4-12(11(2)18)8-14(13)17(19)20/h4-8H,9H2,1-3H3.
What are the key properties of 1-[4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-3-nitrophenyl]ethanone?
1-[4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-3-nitrophenyl]ethanone has a molecular weight of 304.37 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-3-nitrophenyl]ethanone is sourced from PubChem (CID 9338295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).