4-ethyl-3-methyl-2,6-dinitro-N-propan-2-ylaniline

C12H17N3O4 — CID 12767767

IUPAC4-ethyl-3-methyl-2,6-dinitro-N-propan-2-ylaniline
SMILESCCc1cc([N+](=O)[O-])c(NC(C)C)c([N+](=O)[O-])c1C
InChIInChI=1S/C12H17N3O4/c1-5-9-6-10(14(16)17)11(13-7(2)3)12(8(9)4)15(18)19/h6-7,13H,5H2,1-4H3
InChIKeyNEKAALCLPGJVFI-UHFFFAOYSA-N
MW267.28 g/mol
LogP3.19
Rot. Bonds5

About 4-ethyl-3-methyl-2,6-dinitro-N-propan-2-ylaniline

4-ethyl-3-methyl-2,6-dinitro-N-propan-2-ylaniline (PubChem CID 12767767) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 4-ethyl-3-methyl-2,6-dinitro-N-propan-2-ylaniline.

Molecular Properties

Compound Name4-ethyl-3-methyl-2,6-dinitro-N-propan-2-ylaniline
PubChem CID12767767
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name4-ethyl-3-methyl-2,6-dinitro-N-propan-2-ylaniline
SMILESCCc1cc([N+](=O)[O-])c(NC(C)C)c([N+](=O)[O-])c1C
InChIInChI=1S/C12H17N3O4/c1-5-9-6-10(14(16)17)11(13-7(2)3)12(8(9)4)15(18)19/h6-7,13H,5H2,1-4H3
InChIKeyNEKAALCLPGJVFI-UHFFFAOYSA-N
XLogP3.19
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl]methanol
CID 533681
3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline;hydrochloride
CID 173289228
3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline chloride
CID 19359142
[4,5-dimethyl-3-nitro-2-(pentan-3-ylamino)phenyl]-methyl-oxoazanium
CID 142248955
3-methyl-4-methylsulfonyl-2,6-dinitro-N-pentan-2-ylaniline
CID 23335968
N-butan-2-yl-3-(ethoxymethyl)-4-ethyl-2,6-dinitroaniline
CID 154125076
2-[3,5-dinitro-4-(pentan-3-ylamino)-2-propan-2-ylphenyl]acetic acid
CID 86737989
4-chloro-N-(1-methoxybutan-2-yl)-3-methyl-2,6-dinitroaniline
CID 12767781
3-methoxy-2,6-dinitro-N-propan-2-yl-4-(trifluoromethyl)aniline
CID 154202505
4-methyl-2,6-dinitro-1-N-pentan-3-ylbenzene-1,3-diamine
CID 86733660
[4-[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]-2-methyl-3,5-dinitrophenyl]methanol
CID 133309693
1-ethyl-5,7-dinitro-N-propan-2-ylindol-4-amine
CID 25208648

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-methyl-2,6-dinitro-N-propan-2-ylaniline?
The IUPAC name of 4-ethyl-3-methyl-2,6-dinitro-N-propan-2-ylaniline (CID 12767767) is 4-ethyl-3-methyl-2,6-dinitro-N-propan-2-ylaniline.
What is the SMILES notation for 4-ethyl-3-methyl-2,6-dinitro-N-propan-2-ylaniline?
The canonical SMILES for 4-ethyl-3-methyl-2,6-dinitro-N-propan-2-ylaniline is CCc1cc([N+](=O)[O-])c(NC(C)C)c([N+](=O)[O-])c1C.
What is the InChIKey of 4-ethyl-3-methyl-2,6-dinitro-N-propan-2-ylaniline?
The InChIKey is NEKAALCLPGJVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-5-9-6-10(14(16)17)11(13-7(2)3)12(8(9)4)15(18)19/h6-7,13H,5H2,1-4H3.
What are the key properties of 4-ethyl-3-methyl-2,6-dinitro-N-propan-2-ylaniline?
4-ethyl-3-methyl-2,6-dinitro-N-propan-2-ylaniline has a molecular weight of 267.28 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-methyl-2,6-dinitro-N-propan-2-ylaniline is sourced from PubChem (CID 12767767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).