N-ethyl-2-[(N-methylanilino)methyl]-6-nitroaniline

C16H19N3O2 — CID 107350686

IUPACN-ethyl-2-[(N-methylanilino)methyl]-6-nitroaniline
SMILESCCNc1c(CN(C)c2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O2/c1-3-17-16-13(8-7-11-15(16)19(20)21)12-18(2)14-9-5-4-6-10-14/h4-11,17H,3,12H2,1-2H3
InChIKeyJSUJYAHEYOMOLU-UHFFFAOYSA-N
MW285.35 g/mol
LogP3.66
Rot. Bonds6

About N-ethyl-2-[(N-methylanilino)methyl]-6-nitroaniline

N-ethyl-2-[(N-methylanilino)methyl]-6-nitroaniline (PubChem CID 107350686) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is N-ethyl-2-[(N-methylanilino)methyl]-6-nitroaniline.

Molecular Properties

Compound NameN-ethyl-2-[(N-methylanilino)methyl]-6-nitroaniline
PubChem CID107350686
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC NameN-ethyl-2-[(N-methylanilino)methyl]-6-nitroaniline
SMILESCCNc1c(CN(C)c2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O2/c1-3-17-16-13(8-7-11-15(16)19(20)21)12-18(2)14-9-5-4-6-10-14/h4-11,17H,3,12H2,1-2H3
InChIKeyJSUJYAHEYOMOLU-UHFFFAOYSA-N
XLogP3.66
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 53.66
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

2-[[2,2-dimethylpropyl(methyl)amino]methyl]-N-ethyl-6-nitroaniline
CID 107351125
N-ethyl-2-[[methyl(3-methylbutan-2-yl)amino]methyl]-6-nitroaniline
CID 107350896
N-ethyl-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-6-nitroaniline
CID 107350917
N-ethyl-2-[[2-methoxyethyl(methyl)amino]methyl]-6-nitroaniline
CID 107351162
2-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]acetamide
CID 107350837
2-[cyanomethyl-[[2-(ethylamino)-3-nitrophenyl]methyl]amino]acetonitrile
CID 107350737
4-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]butan-2-ol
CID 107351567
N-ethyl-2-[[furan-3-ylmethyl(methyl)amino]methyl]-6-nitroaniline
CID 107351108
N-ethyl-2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]-6-nitroaniline
CID 107351594
3-fluoro-N-[(2-hydrazinyl-3-nitrophenyl)methyl]-N-methylaniline
CID 107352931
2-[[2-ethoxyethyl(ethyl)amino]methyl]-N-ethyl-6-nitroaniline
CID 107351326
3-[[2-(ethylamino)-3-nitrophenyl]methyl-propan-2-ylamino]propan-1-ol
CID 107351214

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(N-methylanilino)methyl]-6-nitroaniline?
The IUPAC name of N-ethyl-2-[(N-methylanilino)methyl]-6-nitroaniline (CID 107350686) is N-ethyl-2-[(N-methylanilino)methyl]-6-nitroaniline.
What is the SMILES notation for N-ethyl-2-[(N-methylanilino)methyl]-6-nitroaniline?
The canonical SMILES for N-ethyl-2-[(N-methylanilino)methyl]-6-nitroaniline is CCNc1c(CN(C)c2ccccc2)cccc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-2-[(N-methylanilino)methyl]-6-nitroaniline?
The InChIKey is JSUJYAHEYOMOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-3-17-16-13(8-7-11-15(16)19(20)21)12-18(2)14-9-5-4-6-10-14/h4-11,17H,3,12H2,1-2H3.
What are the key properties of N-ethyl-2-[(N-methylanilino)methyl]-6-nitroaniline?
N-ethyl-2-[(N-methylanilino)methyl]-6-nitroaniline has a molecular weight of 285.35 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(N-methylanilino)methyl]-6-nitroaniline is sourced from PubChem (CID 107350686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).