2-(2-amino-4-nitro-N-propylanilino)-N,N-dimethylacetamide

C13H20N4O3 — CID 62506474

IUPAC2-(2-amino-4-nitro-N-propylanilino)-N,N-dimethylacetamide
SMILESCCCN(CC(=O)N(C)C)c1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C13H20N4O3/c1-4-7-16(9-13(18)15(2)3)12-6-5-10(17(19)20)8-11(12)14/h5-6,8H,4,7,9,14H2,1-3H3
InChIKeyMSMZVEKZKUTOCC-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.48
Rot. Bonds6

About 2-(2-amino-4-nitro-N-propylanilino)-N,N-dimethylacetamide

2-(2-amino-4-nitro-N-propylanilino)-N,N-dimethylacetamide (PubChem CID 62506474) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-(2-amino-4-nitro-N-propylanilino)-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-(2-amino-4-nitro-N-propylanilino)-N,N-dimethylacetamide
PubChem CID62506474
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name2-(2-amino-4-nitro-N-propylanilino)-N,N-dimethylacetamide
SMILESCCCN(CC(=O)N(C)C)c1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C13H20N4O3/c1-4-7-16(9-13(18)15(2)3)12-6-5-10(17(19)20)8-11(12)14/h5-6,8H,4,7,9,14H2,1-3H3
InChIKeyMSMZVEKZKUTOCC-UHFFFAOYSA-N
XLogP1.48
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

2-(2-amino-5-bromo-N-propylanilino)-N,N-dimethylacetamide
CID 65343338
2-(2-amino-N-ethyl-4-nitroanilino)-N-ethylacetamide
CID 62508624
2-(N-ethyl-2-formyl-4-nitroanilino)-N,N-dimethylacetamide
CID 61449006
methyl 2-(2-bromo-4-nitro-N-propylanilino)acetate
CID 62006510
[2-(dipropylamino)-5-nitrophenyl]methanol
CID 28963458
2-(2,4-dinitro-N-propylanilino)ethanol
CID 61425574
2-[2-amino-4-nitro-N-(2,2,2-trifluoroethyl)anilino]ethanol
CID 107478310
2-[4-amino-3-(cyanomethyl)-N-propylanilino]-N,N-dimethylacetamide
CID 102624101
2-(dimethylamino)-5-nitro-N,N-dipropylbenzamide
CID 78798198
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-dimethylacetamide
CID 43216548
2-amino-N-[2-(dimethylamino)ethyl]-5-nitro-N-propylbenzamide
CID 62161614
2-[2-amino-N-ethyl-4-(trifluoromethyl)anilino]-N,N-dimethylacetamide
CID 43588100

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-nitro-N-propylanilino)-N,N-dimethylacetamide?
The IUPAC name of 2-(2-amino-4-nitro-N-propylanilino)-N,N-dimethylacetamide (CID 62506474) is 2-(2-amino-4-nitro-N-propylanilino)-N,N-dimethylacetamide.
What is the SMILES notation for 2-(2-amino-4-nitro-N-propylanilino)-N,N-dimethylacetamide?
The canonical SMILES for 2-(2-amino-4-nitro-N-propylanilino)-N,N-dimethylacetamide is CCCN(CC(=O)N(C)C)c1ccc([N+](=O)[O-])cc1N.
What is the InChIKey of 2-(2-amino-4-nitro-N-propylanilino)-N,N-dimethylacetamide?
The InChIKey is MSMZVEKZKUTOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-4-7-16(9-13(18)15(2)3)12-6-5-10(17(19)20)8-11(12)14/h5-6,8H,4,7,9,14H2,1-3H3.
What are the key properties of 2-(2-amino-4-nitro-N-propylanilino)-N,N-dimethylacetamide?
2-(2-amino-4-nitro-N-propylanilino)-N,N-dimethylacetamide has a molecular weight of 280.33 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-nitro-N-propylanilino)-N,N-dimethylacetamide is sourced from PubChem (CID 62506474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).