4-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrobenzaldehyde

C15H17N3O3S — CID 9184277

IUPAC4-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrobenzaldehyde
SMILESCN(C)[C@@H](CNc1ccc(C=O)cc1[N+](=O)[O-])c1cccs1
InChIInChI=1S/C15H17N3O3S/c1-17(2)14(15-4-3-7-22-15)9-16-12-6-5-11(10-19)8-13(12)18(20)21/h3-8,10,14,16H,9H2,1-2H3/t14-/m0/s1
InChIKeyKCAQTFJEAUXGCZ-AWEZNQCLSA-N
MW319.39 g/mol
LogP3.18
Rot. Bonds7

About 4-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrobenzaldehyde

4-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrobenzaldehyde (PubChem CID 9184277) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 4-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrobenzaldehyde
PubChem CID9184277
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name4-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrobenzaldehyde
SMILESCN(C)[C@@H](CNc1ccc(C=O)cc1[N+](=O)[O-])c1cccs1
InChIInChI=1S/C15H17N3O3S/c1-17(2)14(15-4-3-7-22-15)9-16-12-6-5-11(10-19)8-13(12)18(20)21/h3-8,10,14,16H,9H2,1-2H3/t14-/m0/s1
InChIKeyKCAQTFJEAUXGCZ-AWEZNQCLSA-N
XLogP3.18
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrophenyl]ethanone
CID 9184270
3-nitro-4-[[(1R)-1-thiophen-2-ylethyl]amino]benzaldehyde
CID 9109260
4-[[(2R)-2-(diethylamino)-2-phenylethyl]amino]-3-nitrobenzaldehyde
CID 9108245
N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrobenzenesulfonamide
CID 55346612
4-(2-methoxypropylamino)-3-nitrobenzaldehyde
CID 102699055
4-(2,2-dimethylhydrazinyl)-3-nitrobenzaldehyde
CID 83107477
4-[(3-ethylthiophen-2-yl)methylamino]-3-nitrobenzaldehyde
CID 83107820
4-(2-methylsulfanylethylamino)-3-nitrobenzaldehyde
CID 78906942
3-(4-formyl-2-nitroanilino)-2-hydroxypropanamide
CID 106177769
4-[(2-hydroxyphenyl)methylamino]-3-nitrobenzaldehyde
CID 114332727
3-nitro-4-(octylamino)benzaldehyde
CID 83108802
4-(3-methylbutan-2-ylamino)-3-nitrobenzaldehyde
CID 78906939

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrobenzaldehyde?
The IUPAC name of 4-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrobenzaldehyde (CID 9184277) is 4-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrobenzaldehyde?
The canonical SMILES for 4-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrobenzaldehyde is CN(C)[C@@H](CNc1ccc(C=O)cc1[N+](=O)[O-])c1cccs1.
What is the InChIKey of 4-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrobenzaldehyde?
The InChIKey is KCAQTFJEAUXGCZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-17(2)14(15-4-3-7-22-15)9-16-12-6-5-11(10-19)8-13(12)18(20)21/h3-8,10,14,16H,9H2,1-2H3/t14-/m0/s1.
What are the key properties of 4-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrobenzaldehyde?
4-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrobenzaldehyde has a molecular weight of 319.39 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrobenzaldehyde is sourced from PubChem (CID 9184277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).