2-[(N-ethyl-2-methylanilino)methyl]-4-nitroaniline

C16H19N3O2 — CID 62183217

IUPAC2-[(N-ethyl-2-methylanilino)methyl]-4-nitroaniline
SMILESCCN(Cc1cc([N+](=O)[O-])ccc1N)c1ccccc1C
InChIInChI=1S/C16H19N3O2/c1-3-18(16-7-5-4-6-12(16)2)11-13-10-14(19(20)21)8-9-15(13)17/h4-10H,3,11,17H2,1-2H3
InChIKeyHIVFKFCEGYMFDA-UHFFFAOYSA-N
MW285.35 g/mol
LogP3.51
Rot. Bonds5

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

2-[(N-ethyl-2-methylanilino)methyl]-4-nitroaniline (PubChem CID 62183217) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 2-[(N-ethyl-2-methylanilino)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-[(N-ethyl-2-methylanilino)methyl]-4-nitroaniline
PubChem CID62183217
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name2-[(N-ethyl-2-methylanilino)methyl]-4-nitroaniline
SMILESCCN(Cc1cc([N+](=O)[O-])ccc1N)c1ccccc1C
InChIInChI=1S/C16H19N3O2/c1-3-18(16-7-5-4-6-12(16)2)11-13-10-14(19(20)21)8-9-15(13)17/h4-10H,3,11,17H2,1-2H3
InChIKeyHIVFKFCEGYMFDA-UHFFFAOYSA-N
XLogP3.51
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(N-ethyl-3-fluoroanilino)methyl]-4-nitroaniline
CID 62208380
N-ethyl-2-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]aniline
CID 51110837
1-N-methyl-1-N-(2-methylphenyl)-4-nitrobenzene-1,2-diamine
CID 62507646
2-[(N-ethyl-2-methylanilino)methyl]-5-fluoroaniline
CID 64769965
N-[(2-chloro-5-nitrophenyl)methyl]-N-ethyl-4-methylaniline
CID 63479547
N-[(4-bromo-3-nitrophenyl)methyl]-N-ethyl-2-methylaniline
CID 115557589
4-nitro-2-propylaniline
CID 21492038
2-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-nitroaniline
CID 62209688
2-[(3,5-dimethylphenyl)methyl]-4-nitroaniline
CID 89017451
2-(chloromethyl)-N,N-diethyl-4-nitroaniline
CID 28964274
3-N-ethyl-3-N-(2-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 80754221
N'-ethyl-2,2-dimethyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine
CID 79662094

Frequently Asked Questions

What is the IUPAC name of 2-[(N-ethyl-2-methylanilino)methyl]-4-nitroaniline?
The IUPAC name of 2-[(N-ethyl-2-methylanilino)methyl]-4-nitroaniline (CID 62183217) is 2-[(N-ethyl-2-methylanilino)methyl]-4-nitroaniline.
What is the SMILES notation for 2-[(N-ethyl-2-methylanilino)methyl]-4-nitroaniline?
The canonical SMILES for 2-[(N-ethyl-2-methylanilino)methyl]-4-nitroaniline is CCN(Cc1cc([N+](=O)[O-])ccc1N)c1ccccc1C.
What is the InChIKey of 2-[(N-ethyl-2-methylanilino)methyl]-4-nitroaniline?
The InChIKey is HIVFKFCEGYMFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-3-18(16-7-5-4-6-12(16)2)11-13-10-14(19(20)21)8-9-15(13)17/h4-10H,3,11,17H2,1-2H3.
What are the key properties of 2-[(N-ethyl-2-methylanilino)methyl]-4-nitroaniline?
2-[(N-ethyl-2-methylanilino)methyl]-4-nitroaniline has a molecular weight of 285.35 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N-ethyl-2-methylanilino)methyl]-4-nitroaniline is sourced from PubChem (CID 62183217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).