4-amino-3-nitro-N-(2,3,3-trimethylbutyl)benzamide

C14H21N3O3 — CID 78966204

IUPAC4-amino-3-nitro-N-(2,3,3-trimethylbutyl)benzamide
SMILESCC(CNC(=O)c1ccc(N)c([N+](=O)[O-])c1)C(C)(C)C
InChIInChI=1S/C14H21N3O3/c1-9(14(2,3)4)8-16-13(18)10-5-6-11(15)12(7-10)17(19)20/h5-7,9H,8,15H2,1-4H3,(H,16,18)
InChIKeyMWVJSVHIQVHUQJ-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.59
Rot. Bonds4

About 4-amino-3-nitro-N-(2,3,3-trimethylbutyl)benzamide

4-amino-3-nitro-N-(2,3,3-trimethylbutyl)benzamide (PubChem CID 78966204) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-amino-3-nitro-N-(2,3,3-trimethylbutyl)benzamide.

Molecular Properties

Compound Name4-amino-3-nitro-N-(2,3,3-trimethylbutyl)benzamide
PubChem CID78966204
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name4-amino-3-nitro-N-(2,3,3-trimethylbutyl)benzamide
SMILESCC(CNC(=O)c1ccc(N)c([N+](=O)[O-])c1)C(C)(C)C
InChIInChI=1S/C14H21N3O3/c1-9(14(2,3)4)8-16-13(18)10-5-6-11(15)12(7-10)17(19)20/h5-7,9H,8,15H2,1-4H3,(H,16,18)
InChIKeyMWVJSVHIQVHUQJ-UHFFFAOYSA-N
XLogP2.59
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.59
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

4-bromo-3-nitro-N-(2,3,3-trimethylbutyl)benzamide
CID 78965821
4-amino-3-chloro-5-nitro-N-(2,3,3-trimethylbutyl)benzamide
CID 83145025
4-amino-3-bromo-N-(2,3,3-trimethylbutyl)benzamide
CID 83143162
4-amino-N-(2-amino-2-ethylbutyl)-3-nitrobenzamide;hydrochloride
CID 119643503
4-amino-N-(4-methylpentan-2-yl)-3-nitrobenzamide
CID 62154951
4-amino-N-(5-methylhexan-2-yl)-3-nitrobenzamide
CID 60715123
4-amino-N-(1-amino-1-oxopropan-2-yl)-3-nitrobenzamide
CID 60698727
5-hydroxy-2-nitro-N-(2,3,3-trimethylbutyl)benzamide
CID 107076426
(2S)-2-[[2-[(4-amino-3-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120694578
4-amino-N-[2-(4-tert-butylphenoxy)ethyl]-3-nitrobenzamide
CID 27861722
2-amino-5-nitro-N-(2,3,3-trimethylbutyl)pyridine-3-carboxamide
CID 104589408
3-amino-N-(2,2-difluoroethyl)-4-nitrobenzamide
CID 113304064

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-nitro-N-(2,3,3-trimethylbutyl)benzamide?
The IUPAC name of 4-amino-3-nitro-N-(2,3,3-trimethylbutyl)benzamide (CID 78966204) is 4-amino-3-nitro-N-(2,3,3-trimethylbutyl)benzamide.
What is the SMILES notation for 4-amino-3-nitro-N-(2,3,3-trimethylbutyl)benzamide?
The canonical SMILES for 4-amino-3-nitro-N-(2,3,3-trimethylbutyl)benzamide is CC(CNC(=O)c1ccc(N)c([N+](=O)[O-])c1)C(C)(C)C.
What is the InChIKey of 4-amino-3-nitro-N-(2,3,3-trimethylbutyl)benzamide?
The InChIKey is MWVJSVHIQVHUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-9(14(2,3)4)8-16-13(18)10-5-6-11(15)12(7-10)17(19)20/h5-7,9H,8,15H2,1-4H3,(H,16,18).
What are the key properties of 4-amino-3-nitro-N-(2,3,3-trimethylbutyl)benzamide?
4-amino-3-nitro-N-(2,3,3-trimethylbutyl)benzamide has a molecular weight of 279.34 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-nitro-N-(2,3,3-trimethylbutyl)benzamide is sourced from PubChem (CID 78966204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).