2-amino-N-(3-ethylpentan-2-yl)-3-nitrobenzamide

C14H21N3O3 — CID 115679021

IUPAC2-amino-N-(3-ethylpentan-2-yl)-3-nitrobenzamide
SMILESCCC(CC)C(C)NC(=O)c1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C14H21N3O3/c1-4-10(5-2)9(3)16-14(18)11-7-6-8-12(13(11)15)17(19)20/h6-10H,4-5,15H2,1-3H3,(H,16,18)
InChIKeyZWDNQJYWAUKPRR-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.73
Rot. Bonds6

About 2-amino-N-(3-ethylpentan-2-yl)-3-nitrobenzamide

2-amino-N-(3-ethylpentan-2-yl)-3-nitrobenzamide (PubChem CID 115679021) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-amino-N-(3-ethylpentan-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-(3-ethylpentan-2-yl)-3-nitrobenzamide
PubChem CID115679021
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name2-amino-N-(3-ethylpentan-2-yl)-3-nitrobenzamide
SMILESCCC(CC)C(C)NC(=O)c1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C14H21N3O3/c1-4-10(5-2)9(3)16-14(18)11-7-6-8-12(13(11)15)17(19)20/h6-10H,4-5,15H2,1-3H3,(H,16,18)
InChIKeyZWDNQJYWAUKPRR-UHFFFAOYSA-N
XLogP2.73
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.73
H-Bond Donors ≤ 52
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

N-(3-ethylpentan-2-yl)-2-hydroxy-3-nitrobenzamide
CID 102741844
2-amino-N-(2-ethylbutyl)-3-nitrobenzamide
CID 115678977
3-chloro-N-(3-ethylpentan-2-yl)-2-nitrobenzamide
CID 79840478
2-amino-N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride
CID 120827594
2-amino-3-nitro-N-(1-thiophen-3-ylpropan-2-yl)benzamide
CID 115677734
2-amino-N-butan-2-yl-N-ethyl-3-nitrobenzamide
CID 112580586
2-amino-N-(1-amino-2,3-dimethylbutan-2-yl)-3-nitrobenzamide;hydrochloride
CID 119606725
2-amino-N-(1-hydroxy-2-methylpropan-2-yl)-3-nitrobenzamide
CID 110000875
2-amino-3-nitro-N-octylbenzamide
CID 115936915
2-amino-N-(1-amino-2,4-dimethylpentan-2-yl)-3-nitrobenzamide
CID 119598454
N-[(2R)-1-aminopropan-2-yl]-2-methyl-3-nitrobenzamide
CID 98540266
2-methyl-3-nitro-N-[(2S)-pentan-2-yl]benzamide
CID 879627

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3-ethylpentan-2-yl)-3-nitrobenzamide?
The IUPAC name of 2-amino-N-(3-ethylpentan-2-yl)-3-nitrobenzamide (CID 115679021) is 2-amino-N-(3-ethylpentan-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 2-amino-N-(3-ethylpentan-2-yl)-3-nitrobenzamide?
The canonical SMILES for 2-amino-N-(3-ethylpentan-2-yl)-3-nitrobenzamide is CCC(CC)C(C)NC(=O)c1cccc([N+](=O)[O-])c1N.
What is the InChIKey of 2-amino-N-(3-ethylpentan-2-yl)-3-nitrobenzamide?
The InChIKey is ZWDNQJYWAUKPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-4-10(5-2)9(3)16-14(18)11-7-6-8-12(13(11)15)17(19)20/h6-10H,4-5,15H2,1-3H3,(H,16,18).
What are the key properties of 2-amino-N-(3-ethylpentan-2-yl)-3-nitrobenzamide?
2-amino-N-(3-ethylpentan-2-yl)-3-nitrobenzamide has a molecular weight of 279.34 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3-ethylpentan-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 115679021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).