2-[[ethyl(2-methylbutyl)amino]methyl]-N-methyl-4-nitroaniline

C15H25N3O2 — CID 79481333

IUPAC2-[[ethyl(2-methylbutyl)amino]methyl]-N-methyl-4-nitroaniline
SMILESCCC(C)CN(CC)Cc1cc([N+](=O)[O-])ccc1NC
InChIInChI=1S/C15H25N3O2/c1-5-12(3)10-17(6-2)11-13-9-14(18(19)20)7-8-15(13)16-4/h7-9,12,16H,5-6,10-11H2,1-4H3
InChIKeyHFQRAGCJMYFIFP-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.50
Rot. Bonds8

About 2-[[ethyl(2-methylbutyl)amino]methyl]-N-methyl-4-nitroaniline

2-[[ethyl(2-methylbutyl)amino]methyl]-N-methyl-4-nitroaniline (PubChem CID 79481333) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-[[ethyl(2-methylbutyl)amino]methyl]-N-methyl-4-nitroaniline.

Molecular Properties

Compound Name2-[[ethyl(2-methylbutyl)amino]methyl]-N-methyl-4-nitroaniline
PubChem CID79481333
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name2-[[ethyl(2-methylbutyl)amino]methyl]-N-methyl-4-nitroaniline
SMILESCCC(C)CN(CC)Cc1cc([N+](=O)[O-])ccc1NC
InChIInChI=1S/C15H25N3O2/c1-5-12(3)10-17(6-2)11-13-9-14(18(19)20)7-8-15(13)16-4/h7-9,12,16H,5-6,10-11H2,1-4H3
InChIKeyHFQRAGCJMYFIFP-UHFFFAOYSA-N
XLogP3.50
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
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-ethyl-2-(methylamino)-N-(2-methylbutyl)-5-nitrobenzamide
CID 79481856
N-methyl-2-[[2-methylpropyl(propan-2-yl)amino]methyl]-4-nitroaniline
CID 62208969
N-methyl-2-[[methyl(3-methylbutyl)amino]methyl]-4-nitroaniline
CID 62207410
2-[[butan-2-yl(butyl)amino]methyl]-N-methyl-4-nitroaniline
CID 62208133
2-[[2-(methylamino)-5-nitrophenyl]methyl-propylamino]ethanol
CID 55046082
N-[(2-chloro-5-nitrophenyl)methyl]-N,2-diethylbutan-1-amine
CID 63479699
N-methyl-4-nitro-2-[[pentyl(propan-2-yl)amino]methyl]aniline
CID 62208237
N-butan-2-yl-N-ethyl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62144145
2-[[cyclopropyl(methyl)amino]methyl]-N-methyl-4-nitroaniline
CID 62183239
N-methyl-2-(4-methylpentoxymethyl)-4-nitroaniline
CID 55044650
[2-[ethyl(2-methylbutyl)amino]-5-nitrophenyl]methanol
CID 79477661
N-ethyl-2-hydrazinyl-N-(2-methylbutyl)-5-nitrobenzamide
CID 79482467

Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl(2-methylbutyl)amino]methyl]-N-methyl-4-nitroaniline?
The IUPAC name of 2-[[ethyl(2-methylbutyl)amino]methyl]-N-methyl-4-nitroaniline (CID 79481333) is 2-[[ethyl(2-methylbutyl)amino]methyl]-N-methyl-4-nitroaniline.
What is the SMILES notation for 2-[[ethyl(2-methylbutyl)amino]methyl]-N-methyl-4-nitroaniline?
The canonical SMILES for 2-[[ethyl(2-methylbutyl)amino]methyl]-N-methyl-4-nitroaniline is CCC(C)CN(CC)Cc1cc([N+](=O)[O-])ccc1NC.
What is the InChIKey of 2-[[ethyl(2-methylbutyl)amino]methyl]-N-methyl-4-nitroaniline?
The InChIKey is HFQRAGCJMYFIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-5-12(3)10-17(6-2)11-13-9-14(18(19)20)7-8-15(13)16-4/h7-9,12,16H,5-6,10-11H2,1-4H3.
What are the key properties of 2-[[ethyl(2-methylbutyl)amino]methyl]-N-methyl-4-nitroaniline?
2-[[ethyl(2-methylbutyl)amino]methyl]-N-methyl-4-nitroaniline has a molecular weight of 279.38 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl(2-methylbutyl)amino]methyl]-N-methyl-4-nitroaniline is sourced from PubChem (CID 79481333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).