2-[(2-amino-3-nitrophenyl)methyl-ethylamino]-N,N-dimethylacetamide

C13H20N4O3 — CID 107351087

IUPAC2-[(2-amino-3-nitrophenyl)methyl-ethylamino]-N,N-dimethylacetamide
SMILESCCN(CC(=O)N(C)C)Cc1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C13H20N4O3/c1-4-16(9-12(18)15(2)3)8-10-6-5-7-11(13(10)14)17(19)20/h5-7H,4,8-9,14H2,1-3H3
InChIKeyKWFKFWKVEMBILP-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.09
Rot. Bonds6

About 2-[(2-amino-3-nitrophenyl)methyl-ethylamino]-N,N-dimethylacetamide

2-[(2-amino-3-nitrophenyl)methyl-ethylamino]-N,N-dimethylacetamide (PubChem CID 107351087) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[(2-amino-3-nitrophenyl)methyl-ethylamino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(2-amino-3-nitrophenyl)methyl-ethylamino]-N,N-dimethylacetamide
PubChem CID107351087
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name2-[(2-amino-3-nitrophenyl)methyl-ethylamino]-N,N-dimethylacetamide
SMILESCCN(CC(=O)N(C)C)Cc1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C13H20N4O3/c1-4-16(9-12(18)15(2)3)8-10-6-5-7-11(13(10)14)17(19)20/h5-7H,4,8-9,14H2,1-3H3
InChIKeyKWFKFWKVEMBILP-UHFFFAOYSA-N
XLogP1.09
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 ≤ 51.09
H-Bond Donors ≤ 51
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-[(2-amino-3-nitrophenyl)methyl-ethylamino]-N,N-dimethylacetamide 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

2-[(2-amino-3-nitrophenyl)methyl-propylamino]-N,N-dimethylacetamide
CID 107351216
2-[ethyl-[(2-hydrazinyl-3-nitrophenyl)methyl]amino]-N,N-dimethylacetamide
CID 107352930
2-[(2-amino-3-nitrophenyl)methyl-ethylamino]ethanol
CID 107350928
N'-[(2-amino-3-nitrophenyl)methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
CID 107351082
2-[[bis(2-methylpropyl)amino]methyl]-6-nitroaniline
CID 107350943
2-[[ethyl(pyridin-2-ylmethyl)amino]methyl]-6-nitroaniline
CID 107351465
2-[[methyl(pentan-3-yl)amino]methyl]-6-nitroaniline
CID 107350885
2-[ethyl-[(2-hydrazinyl-3-nitrophenyl)methyl]amino]acetamide
CID 107353155
N-ethyl-2-[ethyl-[(2-nitrophenyl)methyl]amino]acetamide
CID 8682599
N-ethyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 70295850
2-[[cyclohexyl(methyl)amino]methyl]-6-nitroaniline
CID 107350720
N-[(2-amino-3-nitrophenyl)methyl]-N-methyloxan-4-amine
CID 107350901

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3-nitrophenyl)methyl-ethylamino]-N,N-dimethylacetamide?
The IUPAC name of 2-[(2-amino-3-nitrophenyl)methyl-ethylamino]-N,N-dimethylacetamide (CID 107351087) is 2-[(2-amino-3-nitrophenyl)methyl-ethylamino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(2-amino-3-nitrophenyl)methyl-ethylamino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(2-amino-3-nitrophenyl)methyl-ethylamino]-N,N-dimethylacetamide is CCN(CC(=O)N(C)C)Cc1cccc([N+](=O)[O-])c1N.
What is the InChIKey of 2-[(2-amino-3-nitrophenyl)methyl-ethylamino]-N,N-dimethylacetamide?
The InChIKey is KWFKFWKVEMBILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-4-16(9-12(18)15(2)3)8-10-6-5-7-11(13(10)14)17(19)20/h5-7H,4,8-9,14H2,1-3H3.
What are the key properties of 2-[(2-amino-3-nitrophenyl)methyl-ethylamino]-N,N-dimethylacetamide?
2-[(2-amino-3-nitrophenyl)methyl-ethylamino]-N,N-dimethylacetamide has a molecular weight of 280.33 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3-nitrophenyl)methyl-ethylamino]-N,N-dimethylacetamide is sourced from PubChem (CID 107351087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).