4-amino-N-methyl-N-(4-methylpentan-2-yl)-3-nitrobenzamide

C14H21N3O3 — CID 46402417

IUPAC4-amino-N-methyl-N-(4-methylpentan-2-yl)-3-nitrobenzamide
SMILESCC(C)CC(C)N(C)C(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O3/c1-9(2)7-10(3)16(4)14(18)11-5-6-12(15)13(8-11)17(19)20/h5-6,8-10H,7,15H2,1-4H3
InChIKeySBFGJBJOHHQSAN-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.68
Rot. Bonds5

About 4-amino-N-methyl-N-(4-methylpentan-2-yl)-3-nitrobenzamide

4-amino-N-methyl-N-(4-methylpentan-2-yl)-3-nitrobenzamide (PubChem CID 46402417) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-amino-N-methyl-N-(4-methylpentan-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-amino-N-methyl-N-(4-methylpentan-2-yl)-3-nitrobenzamide
PubChem CID46402417
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name4-amino-N-methyl-N-(4-methylpentan-2-yl)-3-nitrobenzamide
SMILESCC(C)CC(C)N(C)C(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O3/c1-9(2)7-10(3)16(4)14(18)11-5-6-12(15)13(8-11)17(19)20/h5-6,8-10H,7,15H2,1-4H3
InChIKeySBFGJBJOHHQSAN-UHFFFAOYSA-N
XLogP2.68
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.68
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

4-amino-N-(1-hydroxypropan-2-yl)-N-methyl-3-nitrobenzamide
CID 109388408
3-fluoro-N-methyl-N-(4-methylpentan-2-yl)-4-nitrobenzamide
CID 62681818
4-amino-N-(4-methylpentan-2-yl)-3-nitrobenzamide
CID 62154951
4-amino-N-cyclopropyl-N-(2-methylpropyl)-3-nitrobenzamide
CID 62159538
4-amino-N-[2-(dimethylamino)ethyl]-N-methyl-3-nitrobenzamide
CID 63727577
4-bromo-N-methyl-3-nitro-N-pentan-2-ylbenzamide
CID 43430284
2-amino-N-methyl-N-(4-methylpentan-2-yl)-3-nitrobenzamide
CID 115678617
4-hydrazinyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
CID 115987377
4-amino-N-ethyl-3-nitro-N-phenylbenzamide
CID 60650996
5-hydrazinyl-N-methyl-N-(4-methylpentan-2-yl)-2-nitrobenzamide
CID 62241474
(2S)-2-[[2-[(4-amino-3-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120694578
4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide
CID 60699382

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-methyl-N-(4-methylpentan-2-yl)-3-nitrobenzamide?
The IUPAC name of 4-amino-N-methyl-N-(4-methylpentan-2-yl)-3-nitrobenzamide (CID 46402417) is 4-amino-N-methyl-N-(4-methylpentan-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-amino-N-methyl-N-(4-methylpentan-2-yl)-3-nitrobenzamide?
The canonical SMILES for 4-amino-N-methyl-N-(4-methylpentan-2-yl)-3-nitrobenzamide is CC(C)CC(C)N(C)C(=O)c1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-amino-N-methyl-N-(4-methylpentan-2-yl)-3-nitrobenzamide?
The InChIKey is SBFGJBJOHHQSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-9(2)7-10(3)16(4)14(18)11-5-6-12(15)13(8-11)17(19)20/h5-6,8-10H,7,15H2,1-4H3.
What are the key properties of 4-amino-N-methyl-N-(4-methylpentan-2-yl)-3-nitrobenzamide?
4-amino-N-methyl-N-(4-methylpentan-2-yl)-3-nitrobenzamide has a molecular weight of 279.34 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-methyl-N-(4-methylpentan-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 46402417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).