N-methyl-4-(2-methylpentan-2-ylamino)-3-nitrobenzamide

C14H21N3O3 — CID 115624698

IUPACN-methyl-4-(2-methylpentan-2-ylamino)-3-nitrobenzamide
SMILESCCCC(C)(C)Nc1ccc(C(=O)NC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-5-8-14(2,3)16-11-7-6-10(13(18)15-4)9-12(11)17(19)20/h6-7,9,16H,5,8H2,1-4H3,(H,15,18)
InChIKeyPFHPRFKEDWRPFN-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.94
Rot. Bonds6

About N-methyl-4-(2-methylpentan-2-ylamino)-3-nitrobenzamide

N-methyl-4-(2-methylpentan-2-ylamino)-3-nitrobenzamide (PubChem CID 115624698) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-methyl-4-(2-methylpentan-2-ylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-methyl-4-(2-methylpentan-2-ylamino)-3-nitrobenzamide
PubChem CID115624698
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC NameN-methyl-4-(2-methylpentan-2-ylamino)-3-nitrobenzamide
SMILESCCCC(C)(C)Nc1ccc(C(=O)NC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-5-8-14(2,3)16-11-7-6-10(13(18)15-4)9-12(11)17(19)20/h6-7,9,16H,5,8H2,1-4H3,(H,15,18)
InChIKeyPFHPRFKEDWRPFN-UHFFFAOYSA-N
XLogP2.94
TPSA84.27 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 ≤ 52.94
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

4-(methylamino)-N-(2-methylpentan-2-yl)-3-nitrobenzamide
CID 49416436
4-[(3-hydroxy-2-methylbutan-2-yl)amino]-N-methyl-3-nitrobenzamide
CID 71906158
N-methyl-3-nitro-4-(3,3,3-trifluoropropylamino)benzamide
CID 79034012
3-[(1-amino-2-methylpropan-2-yl)amino]-N-methyl-4-nitrobenzamide
CID 82988408
N-methyl-4-[[2-methyl-3-(methylamino)propyl]amino]-3-nitrobenzamide
CID 83000114
N-methyl-4-(3-methylbutylamino)-3-nitrobenzamide
CID 47370288
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
4-(2,3-dimethylbutylamino)-N-methyl-3-nitrobenzamide
CID 78998693
4-[2-[ethyl(methyl)amino]ethylamino]-N-methyl-3-nitrobenzamide
CID 47446312
4-[(1-amino-2-methylpropan-2-yl)amino]-3-nitrobenzamide
CID 55163339
N-methyl-4-(2-methylsulfanylpropylamino)-3-nitrobenzamide
CID 115756077
3-[(2-hydroxy-2-methylbutyl)amino]-N-methyl-4-nitrobenzamide
CID 82988605

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(2-methylpentan-2-ylamino)-3-nitrobenzamide?
The IUPAC name of N-methyl-4-(2-methylpentan-2-ylamino)-3-nitrobenzamide (CID 115624698) is N-methyl-4-(2-methylpentan-2-ylamino)-3-nitrobenzamide.
What is the SMILES notation for N-methyl-4-(2-methylpentan-2-ylamino)-3-nitrobenzamide?
The canonical SMILES for N-methyl-4-(2-methylpentan-2-ylamino)-3-nitrobenzamide is CCCC(C)(C)Nc1ccc(C(=O)NC)cc1[N+](=O)[O-].
What is the InChIKey of N-methyl-4-(2-methylpentan-2-ylamino)-3-nitrobenzamide?
The InChIKey is PFHPRFKEDWRPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-5-8-14(2,3)16-11-7-6-10(13(18)15-4)9-12(11)17(19)20/h6-7,9,16H,5,8H2,1-4H3,(H,15,18).
What are the key properties of N-methyl-4-(2-methylpentan-2-ylamino)-3-nitrobenzamide?
N-methyl-4-(2-methylpentan-2-ylamino)-3-nitrobenzamide has a molecular weight of 279.34 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(2-methylpentan-2-ylamino)-3-nitrobenzamide is sourced from PubChem (CID 115624698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).