4-(2,3-dimethylbutylamino)-N-methyl-3-nitrobenzamide

C14H21N3O3 — CID 78998693

IUPAC4-(2,3-dimethylbutylamino)-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(NCC(C)C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O3/c1-9(2)10(3)8-16-12-6-5-11(14(18)15-4)7-13(12)17(19)20/h5-7,9-10,16H,8H2,1-4H3,(H,15,18)
InChIKeySQSOUCIIFSQQGT-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.66
Rot. Bonds6

About 4-(2,3-dimethylbutylamino)-N-methyl-3-nitrobenzamide

4-(2,3-dimethylbutylamino)-N-methyl-3-nitrobenzamide (PubChem CID 78998693) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-(2,3-dimethylbutylamino)-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-(2,3-dimethylbutylamino)-N-methyl-3-nitrobenzamide
PubChem CID78998693
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name4-(2,3-dimethylbutylamino)-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(NCC(C)C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O3/c1-9(2)10(3)8-16-12-6-5-11(14(18)15-4)7-13(12)17(19)20/h5-7,9-10,16H,8H2,1-4H3,(H,15,18)
InChIKeySQSOUCIIFSQQGT-UHFFFAOYSA-N
XLogP2.66
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 ≤ 52.66
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

N-methyl-4-(2-methylsulfanylpropylamino)-3-nitrobenzamide
CID 115756077
N-methyl-4-[[2-methyl-3-(methylamino)propyl]amino]-3-nitrobenzamide
CID 83000114
3-methyl-4-[4-(methylcarbamoyl)-2-nitroanilino]butanoic acid
CID 82992665
N-methyl-4-(3-methylbutylamino)-3-nitrobenzamide
CID 47370288
N-methyl-4-[2-(4-methylpiperazin-1-yl)propylamino]-3-nitrobenzamide
CID 133287211
4-[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]-N-methyl-3-nitrobenzamide
CID 94805755
N-ethyl-4-(2-methylpropylamino)-3-nitrobenzamide
CID 82993350
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
4-[(3-hydroxy-2-methylbutan-2-yl)amino]-N-methyl-3-nitrobenzamide
CID 71906158
4-(4-hydroxybutan-2-ylamino)-N-methyl-3-nitrobenzamide
CID 78997172
N-methyl-4-(1-methylsulfanylpropan-2-ylamino)-3-nitrobenzamide
CID 115637675
N-methyl-3-nitro-4-(3,3,3-trifluoropropylamino)benzamide
CID 79034012

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylbutylamino)-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-(2,3-dimethylbutylamino)-N-methyl-3-nitrobenzamide (CID 78998693) is 4-(2,3-dimethylbutylamino)-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-(2,3-dimethylbutylamino)-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-(2,3-dimethylbutylamino)-N-methyl-3-nitrobenzamide is CNC(=O)c1ccc(NCC(C)C(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2,3-dimethylbutylamino)-N-methyl-3-nitrobenzamide?
The InChIKey is SQSOUCIIFSQQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-9(2)10(3)8-16-12-6-5-11(14(18)15-4)7-13(12)17(19)20/h5-7,9-10,16H,8H2,1-4H3,(H,15,18).
What are the key properties of 4-(2,3-dimethylbutylamino)-N-methyl-3-nitrobenzamide?
4-(2,3-dimethylbutylamino)-N-methyl-3-nitrobenzamide has a molecular weight of 279.34 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylbutylamino)-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 78998693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).