2-amino-N-butan-2-yl-N-ethyl-3-nitrobenzamide

C13H19N3O3 — CID 112580586

IUPAC2-amino-N-butan-2-yl-N-ethyl-3-nitrobenzamide
SMILESCCC(C)N(CC)C(=O)c1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C13H19N3O3/c1-4-9(3)15(5-2)13(17)10-7-6-8-11(12(10)14)16(18)19/h6-9H,4-5,14H2,1-3H3
InChIKeyXGKFWKDLCOGRBH-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.44
Rot. Bonds5

About 2-amino-N-butan-2-yl-N-ethyl-3-nitrobenzamide

2-amino-N-butan-2-yl-N-ethyl-3-nitrobenzamide (PubChem CID 112580586) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-amino-N-butan-2-yl-N-ethyl-3-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-butan-2-yl-N-ethyl-3-nitrobenzamide
PubChem CID112580586
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name2-amino-N-butan-2-yl-N-ethyl-3-nitrobenzamide
SMILESCCC(C)N(CC)C(=O)c1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C13H19N3O3/c1-4-9(3)15(5-2)13(17)10-7-6-8-11(12(10)14)16(18)19/h6-9H,4-5,14H2,1-3H3
InChIKeyXGKFWKDLCOGRBH-UHFFFAOYSA-N
XLogP2.44
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-amino-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-3-nitrobenzamide
CID 103191098
2-amino-N-methyl-N-(4-methylpentan-2-yl)-3-nitrobenzamide
CID 115678617
2-amino-N,N-dimethyl-3-nitrobenzamide
CID 58736106
2-amino-N-ethyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 115678872
2-amino-N-(1-cyanopropan-2-yl)-N-methyl-3-nitrobenzamide
CID 112696662
2-amino-N-butan-2-yl-N-ethylbenzamide
CID 43274061
2-amino-N-(2-ethylbutyl)-3-nitrobenzamide
CID 115678977
N-ethyl-N-[(2S)-1-ethylsulfonylpropan-2-yl]-2-nitrobenzamide
CID 95625326
2-amino-N-(3-ethylpentan-2-yl)-3-nitrobenzamide
CID 115679021
N-butan-2-yl-5-chloro-N-ethyl-2-nitrobenzamide
CID 43274565
2-amino-N-ethyl-3-nitro-N-pyridin-4-ylbenzamide
CID 103733862
2-amino-N,N-bis(2-hydroxyethyl)-3-nitrobenzamide
CID 112551984

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-butan-2-yl-N-ethyl-3-nitrobenzamide?
The IUPAC name of 2-amino-N-butan-2-yl-N-ethyl-3-nitrobenzamide (CID 112580586) is 2-amino-N-butan-2-yl-N-ethyl-3-nitrobenzamide.
What is the SMILES notation for 2-amino-N-butan-2-yl-N-ethyl-3-nitrobenzamide?
The canonical SMILES for 2-amino-N-butan-2-yl-N-ethyl-3-nitrobenzamide is CCC(C)N(CC)C(=O)c1cccc([N+](=O)[O-])c1N.
What is the InChIKey of 2-amino-N-butan-2-yl-N-ethyl-3-nitrobenzamide?
The InChIKey is XGKFWKDLCOGRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-4-9(3)15(5-2)13(17)10-7-6-8-11(12(10)14)16(18)19/h6-9H,4-5,14H2,1-3H3.
What are the key properties of 2-amino-N-butan-2-yl-N-ethyl-3-nitrobenzamide?
2-amino-N-butan-2-yl-N-ethyl-3-nitrobenzamide has a molecular weight of 265.31 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-butan-2-yl-N-ethyl-3-nitrobenzamide is sourced from PubChem (CID 112580586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).