2-[[2,2-dimethylpropyl(methyl)amino]methyl]-N-ethyl-6-nitroaniline

C15H25N3O2 — CID 107351125

IUPAC2-[[2,2-dimethylpropyl(methyl)amino]methyl]-N-ethyl-6-nitroaniline
SMILESCCNc1c(CN(C)CC(C)(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H25N3O2/c1-6-16-14-12(8-7-9-13(14)18(19)20)10-17(5)11-15(2,3)4/h7-9,16H,6,10-11H2,1-5H3
InChIKeyFKHKXGQKDJKWGD-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.50
Rot. Bonds6

About 2-[[2,2-dimethylpropyl(methyl)amino]methyl]-N-ethyl-6-nitroaniline

2-[[2,2-dimethylpropyl(methyl)amino]methyl]-N-ethyl-6-nitroaniline (PubChem CID 107351125) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-[[2,2-dimethylpropyl(methyl)amino]methyl]-N-ethyl-6-nitroaniline.

Molecular Properties

Compound Name2-[[2,2-dimethylpropyl(methyl)amino]methyl]-N-ethyl-6-nitroaniline
PubChem CID107351125
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name2-[[2,2-dimethylpropyl(methyl)amino]methyl]-N-ethyl-6-nitroaniline
SMILESCCNc1c(CN(C)CC(C)(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H25N3O2/c1-6-16-14-12(8-7-9-13(14)18(19)20)10-17(5)11-15(2,3)4/h7-9,16H,6,10-11H2,1-5H3
InChIKeyFKHKXGQKDJKWGD-UHFFFAOYSA-N
XLogP3.50
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-6-nitroaniline
CID 107350917
N-[(2-fluoro-3-nitrophenyl)methyl]-N,2,2-trimethylpropan-1-amine
CID 107348267
N-ethyl-2-[[2-methoxyethyl(methyl)amino]methyl]-6-nitroaniline
CID 107351162
2-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]acetamide
CID 107350837
4-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]butan-2-ol
CID 107351567
N-ethyl-2-[(N-methylanilino)methyl]-6-nitroaniline
CID 107350686
N-ethyl-2-[[furan-3-ylmethyl(methyl)amino]methyl]-6-nitroaniline
CID 107351108
N-ethyl-2-[[methyl(3-methylbutan-2-yl)amino]methyl]-6-nitroaniline
CID 107350896
2,2,2-trifluoro-N-[(2-hydrazinyl-3-nitrophenyl)methyl]-N-methylethanamine
CID 107352881
N,N,N'-trimethyl-N'-[[3-nitro-2-(propylamino)phenyl]methyl]ethane-1,2-diamine
CID 107351328
2-[cyanomethyl-[[2-(ethylamino)-3-nitrophenyl]methyl]amino]acetonitrile
CID 107350737
N-ethyl-2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]-6-nitroaniline
CID 107351594

Frequently Asked Questions

What is the IUPAC name of 2-[[2,2-dimethylpropyl(methyl)amino]methyl]-N-ethyl-6-nitroaniline?
The IUPAC name of 2-[[2,2-dimethylpropyl(methyl)amino]methyl]-N-ethyl-6-nitroaniline (CID 107351125) is 2-[[2,2-dimethylpropyl(methyl)amino]methyl]-N-ethyl-6-nitroaniline.
What is the SMILES notation for 2-[[2,2-dimethylpropyl(methyl)amino]methyl]-N-ethyl-6-nitroaniline?
The canonical SMILES for 2-[[2,2-dimethylpropyl(methyl)amino]methyl]-N-ethyl-6-nitroaniline is CCNc1c(CN(C)CC(C)(C)C)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[[2,2-dimethylpropyl(methyl)amino]methyl]-N-ethyl-6-nitroaniline?
The InChIKey is FKHKXGQKDJKWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-6-16-14-12(8-7-9-13(14)18(19)20)10-17(5)11-15(2,3)4/h7-9,16H,6,10-11H2,1-5H3.
What are the key properties of 2-[[2,2-dimethylpropyl(methyl)amino]methyl]-N-ethyl-6-nitroaniline?
2-[[2,2-dimethylpropyl(methyl)amino]methyl]-N-ethyl-6-nitroaniline has a molecular weight of 279.38 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,2-dimethylpropyl(methyl)amino]methyl]-N-ethyl-6-nitroaniline is sourced from PubChem (CID 107351125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).