4-[(4-ethylanilino)methyl]-N,N-dimethyl-2-nitroaniline

C17H21N3O2 — CID 91674488

IUPAC4-[(4-ethylanilino)methyl]-N,N-dimethyl-2-nitroaniline
SMILESCCc1ccc(NCc2ccc(N(C)C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H21N3O2/c1-4-13-5-8-15(9-6-13)18-12-14-7-10-16(19(2)3)17(11-14)20(21)22/h5-11,18H,4,12H2,1-3H3
InChIKeyVIAKKHFTUVZZSG-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.84
Rot. Bonds6

About 4-[(4-ethylanilino)methyl]-N,N-dimethyl-2-nitroaniline

4-[(4-ethylanilino)methyl]-N,N-dimethyl-2-nitroaniline (PubChem CID 91674488) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-[(4-ethylanilino)methyl]-N,N-dimethyl-2-nitroaniline.

Molecular Properties

Compound Name4-[(4-ethylanilino)methyl]-N,N-dimethyl-2-nitroaniline
PubChem CID91674488
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name4-[(4-ethylanilino)methyl]-N,N-dimethyl-2-nitroaniline
SMILESCCc1ccc(NCc2ccc(N(C)C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H21N3O2/c1-4-13-5-8-15(9-6-13)18-12-14-7-10-16(19(2)3)17(11-14)20(21)22/h5-11,18H,4,12H2,1-3H3
InChIKeyVIAKKHFTUVZZSG-UHFFFAOYSA-N
XLogP3.84
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.84
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-[(4-chloro-3-nitrophenyl)methyl]-4-ethylaniline
CID 115281337
4-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]aniline
CID 29053395
N-[[4-(dimethylamino)-3-nitrophenyl]methyl]-2,5-dimethylaniline
CID 91674479
4-[(3,5-dimethylanilino)methyl]-N,N-diethyl-2-nitroaniline
CID 91674483
3-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 82864531
4-bromo-N-[(4-ethylphenyl)methyl]-3-nitroaniline
CID 79768069
4-[[2-(4-methoxyphenyl)ethylamino]methyl]-N,N-dimethyl-2-nitroaniline
CID 4789406
N-[(4-bromo-3-nitrophenyl)methyl]-4-propylaniline
CID 43769059
(E)-2-cyano-3-[4-(dimethylamino)-3-nitrophenyl]-N-(4-ethylphenyl)prop-2-enamide
CID 8015185
4-(3-aminopropyl)-N,N-dimethyl-2-nitroaniline
CID 170867494
1-N-[(4-ethylphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 927227
3-N,3-N-dimethyl-1-N-[(4-methyl-3-nitrophenyl)methyl]benzene-1,3-diamine
CID 115376044

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylanilino)methyl]-N,N-dimethyl-2-nitroaniline?
The IUPAC name of 4-[(4-ethylanilino)methyl]-N,N-dimethyl-2-nitroaniline (CID 91674488) is 4-[(4-ethylanilino)methyl]-N,N-dimethyl-2-nitroaniline.
What is the SMILES notation for 4-[(4-ethylanilino)methyl]-N,N-dimethyl-2-nitroaniline?
The canonical SMILES for 4-[(4-ethylanilino)methyl]-N,N-dimethyl-2-nitroaniline is CCc1ccc(NCc2ccc(N(C)C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[(4-ethylanilino)methyl]-N,N-dimethyl-2-nitroaniline?
The InChIKey is VIAKKHFTUVZZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-4-13-5-8-15(9-6-13)18-12-14-7-10-16(19(2)3)17(11-14)20(21)22/h5-11,18H,4,12H2,1-3H3.
What are the key properties of 4-[(4-ethylanilino)methyl]-N,N-dimethyl-2-nitroaniline?
4-[(4-ethylanilino)methyl]-N,N-dimethyl-2-nitroaniline has a molecular weight of 299.37 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylanilino)methyl]-N,N-dimethyl-2-nitroaniline is sourced from PubChem (CID 91674488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).