3-chloro-N-methyl-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)aniline

C14H15ClN2O2S — CID 104839090

IUPAC3-chloro-N-methyl-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)aniline
SMILESCC(Cc1cccs1)N(C)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C14H15ClN2O2S/c1-10(9-11-5-4-8-20-11)16(2)13-7-3-6-12(15)14(13)17(18)19/h3-8,10H,9H2,1-2H3
InChIKeyNSHVJQGRNACAJP-UHFFFAOYSA-N
MW310.81 g/mol
LogP4.38
Rot. Bonds5

About 3-chloro-N-methyl-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)aniline

3-chloro-N-methyl-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)aniline (PubChem CID 104839090) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is 3-chloro-N-methyl-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)aniline.

Molecular Properties

Compound Name3-chloro-N-methyl-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)aniline
PubChem CID104839090
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC Name3-chloro-N-methyl-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)aniline
SMILESCC(Cc1cccs1)N(C)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C14H15ClN2O2S/c1-10(9-11-5-4-8-20-11)16(2)13-7-3-6-12(15)14(13)17(18)19/h3-8,10H,9H2,1-2H3
InChIKeyNSHVJQGRNACAJP-UHFFFAOYSA-N
XLogP4.38
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 54.38
H-Bond Donors ≤ 50
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

6-chloro-N-methyl-5-nitro-N-(1-thiophen-2-ylpropan-2-yl)pyrimidin-4-amine
CID 79488086
3-chloro-4-[methyl(1-thiophen-2-ylpropan-2-yl)amino]benzaldehyde
CID 81146289
3-chloro-2-nitro-N-(thiophen-2-ylmethyl)aniline
CID 104835702
1-[3-chloro-4-[methyl(1-thiophen-2-ylpropan-2-yl)amino]phenyl]ethanone
CID 79476527
3-chloro-N-cyclopropyl-N-methyl-2-nitroaniline
CID 104838791
2-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]-6-nitroaniline
CID 107351440
2-(2-aminopropyl)-4-chloro-N-methyl-N-(1-thiophen-2-ylpropan-2-yl)aniline
CID 114861946
N-[1-(4-chlorophenyl)-2-nitropropyl]-N-(1-thiophen-2-ylpropan-2-yl)hydroxylamine
CID 24795367
4-amino-3-[methyl(1-thiophen-2-ylpropan-2-yl)amino]benzenesulfonamide
CID 82898608
3-amino-4-[methyl(1-thiophen-2-ylpropan-2-yl)amino]benzenesulfonamide
CID 79472414
2-bromo-1-N-methyl-1-N-(1-thiophen-2-ylpropan-2-yl)benzene-1,4-diamine
CID 79476050
3-chloro-N,5,6-trimethyl-N-(1-thiophen-2-ylpropan-2-yl)pyrazin-2-amine
CID 79488274

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-methyl-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)aniline?
The IUPAC name of 3-chloro-N-methyl-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)aniline (CID 104839090) is 3-chloro-N-methyl-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)aniline.
What is the SMILES notation for 3-chloro-N-methyl-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)aniline?
The canonical SMILES for 3-chloro-N-methyl-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)aniline is CC(Cc1cccs1)N(C)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-methyl-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)aniline?
The InChIKey is NSHVJQGRNACAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c1-10(9-11-5-4-8-20-11)16(2)13-7-3-6-12(15)14(13)17(18)19/h3-8,10H,9H2,1-2H3.
What are the key properties of 3-chloro-N-methyl-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)aniline?
3-chloro-N-methyl-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)aniline has a molecular weight of 310.81 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methyl-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)aniline is sourced from PubChem (CID 104839090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).