3-chloro-4-(methylamino)-N-(2-methylbutyl)-5-nitrobenzamide

C13H18ClN3O3 — CID 62691881

IUPAC3-chloro-4-(methylamino)-N-(2-methylbutyl)-5-nitrobenzamide
SMILESCCC(C)CNC(=O)c1cc(Cl)c(NC)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18ClN3O3/c1-4-8(2)7-16-13(18)9-5-10(14)12(15-3)11(6-9)17(19)20/h5-6,8,15H,4,7H2,1-3H3,(H,16,18)
InChIKeyKQEFYYZOHGZLQQ-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.07
Rot. Bonds6

About 3-chloro-4-(methylamino)-N-(2-methylbutyl)-5-nitrobenzamide

3-chloro-4-(methylamino)-N-(2-methylbutyl)-5-nitrobenzamide (PubChem CID 62691881) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is 3-chloro-4-(methylamino)-N-(2-methylbutyl)-5-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-4-(methylamino)-N-(2-methylbutyl)-5-nitrobenzamide
PubChem CID62691881
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Name3-chloro-4-(methylamino)-N-(2-methylbutyl)-5-nitrobenzamide
SMILESCCC(C)CNC(=O)c1cc(Cl)c(NC)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18ClN3O3/c1-4-8(2)7-16-13(18)9-5-10(14)12(15-3)11(6-9)17(19)20/h5-6,8,15H,4,7H2,1-3H3,(H,16,18)
InChIKeyKQEFYYZOHGZLQQ-UHFFFAOYSA-N
XLogP3.07
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.07
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

3-chloro-N-(2-methoxyethyl)-4-(methylamino)-5-nitrobenzamide
CID 62170600
3-chloro-4-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-5-nitrobenzamide
CID 62175197
3-chloro-N-[2-(dimethylamino)ethyl]-4-(methylamino)-5-nitrobenzamide
CID 62171325
3-chloro-4-(methylamino)-5-nitro-N,N-dipropylbenzamide
CID 62165643
3-chloro-4-(methylamino)-N-(2-methylbutan-2-yl)-5-nitrobenzamide
CID 62173035
1-N,3-N,5-N-tris(2-methylbutyl)benzene-1,3,5-tricarboxamide
CID 70884498
3-chloro-4-hydrazinyl-N-(4-methylpentyl)-5-nitrobenzamide
CID 63004226
3-chloro-4-hydrazinyl-5-nitro-N-propylbenzamide
CID 62237870
3-chloro-4-(ethylamino)-5-nitro-N-pentan-3-ylbenzamide
CID 62171484
5-hydroxy-N-(2-methylbutyl)-2-nitrobenzamide
CID 102741753
3-chloro-5-nitro-N-propan-2-yl-4-(propylamino)benzamide
CID 62170942
3-chloro-4-(ethylamino)-5-nitro-N-pentylbenzamide
CID 62185228

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(methylamino)-N-(2-methylbutyl)-5-nitrobenzamide?
The IUPAC name of 3-chloro-4-(methylamino)-N-(2-methylbutyl)-5-nitrobenzamide (CID 62691881) is 3-chloro-4-(methylamino)-N-(2-methylbutyl)-5-nitrobenzamide.
What is the SMILES notation for 3-chloro-4-(methylamino)-N-(2-methylbutyl)-5-nitrobenzamide?
The canonical SMILES for 3-chloro-4-(methylamino)-N-(2-methylbutyl)-5-nitrobenzamide is CCC(C)CNC(=O)c1cc(Cl)c(NC)c([N+](=O)[O-])c1.
What is the InChIKey of 3-chloro-4-(methylamino)-N-(2-methylbutyl)-5-nitrobenzamide?
The InChIKey is KQEFYYZOHGZLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c1-4-8(2)7-16-13(18)9-5-10(14)12(15-3)11(6-9)17(19)20/h5-6,8,15H,4,7H2,1-3H3,(H,16,18).
What are the key properties of 3-chloro-4-(methylamino)-N-(2-methylbutyl)-5-nitrobenzamide?
3-chloro-4-(methylamino)-N-(2-methylbutyl)-5-nitrobenzamide has a molecular weight of 299.76 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(methylamino)-N-(2-methylbutyl)-5-nitrobenzamide is sourced from PubChem (CID 62691881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).