2-(3-amino-2-nitro-N-propylanilino)-N-methylacetamide

C12H18N4O3 — CID 80806176

IUPAC2-(3-amino-2-nitro-N-propylanilino)-N-methylacetamide
SMILESCCCN(CC(=O)NC)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O3/c1-3-7-15(8-11(17)14-2)10-6-4-5-9(13)12(10)16(18)19/h4-6H,3,7-8,13H2,1-2H3,(H,14,17)
InChIKeyVNFPVHVTCRYODI-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.14
Rot. Bonds6

About 2-(3-amino-2-nitro-N-propylanilino)-N-methylacetamide

2-(3-amino-2-nitro-N-propylanilino)-N-methylacetamide (PubChem CID 80806176) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-(3-amino-2-nitro-N-propylanilino)-N-methylacetamide.

Molecular Properties

Compound Name2-(3-amino-2-nitro-N-propylanilino)-N-methylacetamide
PubChem CID80806176
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name2-(3-amino-2-nitro-N-propylanilino)-N-methylacetamide
SMILESCCCN(CC(=O)NC)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O3/c1-3-7-15(8-11(17)14-2)10-6-4-5-9(13)12(10)16(18)19/h4-6H,3,7-8,13H2,1-2H3,(H,14,17)
InChIKeyVNFPVHVTCRYODI-UHFFFAOYSA-N
XLogP1.14
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(3-amino-2-nitro-N-propylanilino)-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-amino-N-methyl-2-nitroanilino)-N-methylpropanamide
CID 106918451
2-(3-chloro-N-ethyl-2-nitroanilino)-N-methylacetamide
CID 113459274
2-[N-ethyl-3-(methylamino)-2-nitroanilino]-N-methylacetamide
CID 80809375
2-(3-chloro-2-nitro-N-propylanilino)acetic acid
CID 104835130
2-(3-fluoro-2-nitro-N-propylanilino)acetic acid
CID 61008653
2-(2-amino-N-propyl-3-sulfamoylanilino)-N-methylacetamide
CID 115992518
2-(3-cyano-2-nitro-N-propylanilino)acetic acid
CID 113444886
2-(3-amino-N-methyl-2-nitroanilino)ethanol
CID 80771722
2-(3-amino-N-methyl-2-nitroanilino)ethyl-methylcarbamic acid
CID 69230228
3-amino-N-[2-(methylamino)-2-oxoethyl]-2-nitrobenzamide
CID 113333559
2-(2-carbamothioyl-3-chloro-N-propylanilino)-N-methylacetamide
CID 62496849
3-amino-N',N'-dimethyl-2-nitrobenzohydrazide
CID 83023174

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2-nitro-N-propylanilino)-N-methylacetamide?
The IUPAC name of 2-(3-amino-2-nitro-N-propylanilino)-N-methylacetamide (CID 80806176) is 2-(3-amino-2-nitro-N-propylanilino)-N-methylacetamide.
What is the SMILES notation for 2-(3-amino-2-nitro-N-propylanilino)-N-methylacetamide?
The canonical SMILES for 2-(3-amino-2-nitro-N-propylanilino)-N-methylacetamide is CCCN(CC(=O)NC)c1cccc(N)c1[N+](=O)[O-].
What is the InChIKey of 2-(3-amino-2-nitro-N-propylanilino)-N-methylacetamide?
The InChIKey is VNFPVHVTCRYODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-3-7-15(8-11(17)14-2)10-6-4-5-9(13)12(10)16(18)19/h4-6H,3,7-8,13H2,1-2H3,(H,14,17).
What are the key properties of 2-(3-amino-2-nitro-N-propylanilino)-N-methylacetamide?
2-(3-amino-2-nitro-N-propylanilino)-N-methylacetamide has a molecular weight of 266.30 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2-nitro-N-propylanilino)-N-methylacetamide is sourced from PubChem (CID 80806176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).