N-butan-2-yl-2-(ethylamino)-3-nitrobenzamide

C13H19N3O3 — CID 112580548

IUPACN-butan-2-yl-2-(ethylamino)-3-nitrobenzamide
SMILESCCNc1c(C(=O)NC(C)CC)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O3/c1-4-9(3)15-13(17)10-7-6-8-11(16(18)19)12(10)14-5-2/h6-9,14H,4-5H2,1-3H3,(H,15,17)
InChIKeyPJLHKDTUGLDFPN-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.55
Rot. Bonds6

About N-butan-2-yl-2-(ethylamino)-3-nitrobenzamide

N-butan-2-yl-2-(ethylamino)-3-nitrobenzamide (PubChem CID 112580548) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is N-butan-2-yl-2-(ethylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-butan-2-yl-2-(ethylamino)-3-nitrobenzamide
PubChem CID112580548
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC NameN-butan-2-yl-2-(ethylamino)-3-nitrobenzamide
SMILESCCNc1c(C(=O)NC(C)CC)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O3/c1-4-9(3)15-13(17)10-7-6-8-11(16(18)19)12(10)14-5-2/h6-9,14H,4-5H2,1-3H3,(H,15,17)
InChIKeyPJLHKDTUGLDFPN-UHFFFAOYSA-N
XLogP2.55
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(ethylamino)-N-(2-methylpentan-3-yl)-3-nitrobenzamide
CID 115936610
2-(ethylamino)-3-nitro-N-pentylbenzamide
CID 115936323
2-methyl-3-nitro-N-[(2S)-pentan-2-yl]benzamide
CID 879627
[2-(ethylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 115936385
N-butan-2-yl-2-nitro-3-(propylamino)benzamide
CID 115548231
N-(3-ethylpentan-2-yl)-2-hydroxy-3-nitrobenzamide
CID 102741844
N-(butan-2-ylcarbamothioyl)-2-nitrobenzamide
CID 17137444
N-butan-2-yl-3-hydrazinyl-2-nitrobenzamide
CID 115549428
2-(ethylamino)-N-methyl-N-(2-methylsulfanylethyl)-3-nitrobenzamide
CID 115987227
N-butan-2-yl-4-chloro-2-nitrobenzamide
CID 4080070
N-[(2R)-1-aminopropan-2-yl]-2-methyl-3-nitrobenzamide
CID 98540266
2-[(3-ethyl-2-hydroxypentyl)amino]-3-nitrobenzoic acid
CID 106287084

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-(ethylamino)-3-nitrobenzamide?
The IUPAC name of N-butan-2-yl-2-(ethylamino)-3-nitrobenzamide (CID 112580548) is N-butan-2-yl-2-(ethylamino)-3-nitrobenzamide.
What is the SMILES notation for N-butan-2-yl-2-(ethylamino)-3-nitrobenzamide?
The canonical SMILES for N-butan-2-yl-2-(ethylamino)-3-nitrobenzamide is CCNc1c(C(=O)NC(C)CC)cccc1[N+](=O)[O-].
What is the InChIKey of N-butan-2-yl-2-(ethylamino)-3-nitrobenzamide?
The InChIKey is PJLHKDTUGLDFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-4-9(3)15-13(17)10-7-6-8-11(16(18)19)12(10)14-5-2/h6-9,14H,4-5H2,1-3H3,(H,15,17).
What are the key properties of N-butan-2-yl-2-(ethylamino)-3-nitrobenzamide?
N-butan-2-yl-2-(ethylamino)-3-nitrobenzamide has a molecular weight of 265.31 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-(ethylamino)-3-nitrobenzamide is sourced from PubChem (CID 112580548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).