N-(2-ethylbutyl)-2,4-dimethyl-5-nitroaniline

C14H22N2O2 — CID 113449716

IUPACN-(2-ethylbutyl)-2,4-dimethyl-5-nitroaniline
SMILESCCC(CC)CNc1cc([N+](=O)[O-])c(C)cc1C
InChIInChI=1S/C14H22N2O2/c1-5-12(6-2)9-15-13-8-14(16(17)18)11(4)7-10(13)3/h7-8,12,15H,5-6,9H2,1-4H3
InChIKeyZNHAKWIZTZZQNU-UHFFFAOYSA-N
MW250.34 g/mol
LogP4.06
Rot. Bonds6

About N-(2-ethylbutyl)-2,4-dimethyl-5-nitroaniline

N-(2-ethylbutyl)-2,4-dimethyl-5-nitroaniline (PubChem CID 113449716) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is N-(2-ethylbutyl)-2,4-dimethyl-5-nitroaniline.

Molecular Properties

Compound NameN-(2-ethylbutyl)-2,4-dimethyl-5-nitroaniline
PubChem CID113449716
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC NameN-(2-ethylbutyl)-2,4-dimethyl-5-nitroaniline
SMILESCCC(CC)CNc1cc([N+](=O)[O-])c(C)cc1C
InChIInChI=1S/C14H22N2O2/c1-5-12(6-2)9-15-13-8-14(16(17)18)11(4)7-10(13)3/h7-8,12,15H,5-6,9H2,1-4H3
InChIKeyZNHAKWIZTZZQNU-UHFFFAOYSA-N
XLogP4.06
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2,2-dimethylpropyl)-2,4-dimethyl-5-nitroaniline
CID 104757477
2,4-dimethyl-5-nitro-N-octylaniline
CID 104757498
2-bromo-4-methyl-5-nitro-N-pentan-3-ylaniline
CID 113456261
N-[(3,5-difluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline
CID 106528446
2-bromo-N-butan-2-yl-4-methyl-5-nitroaniline
CID 104815090
2-bromo-N-(2-ethylbutyl)-4-nitroaniline
CID 43742267
2-[(5-chloro-2-methyl-4-nitroanilino)methyl]butanoic acid
CID 113334495
N-(2-ethylbutyl)-4,5-dimethoxy-2-methylaniline
CID 43716743
N-(2-cyclohexylethyl)-2,4-dimethyl-5-nitroaniline
CID 104757559
3-(4-amino-2-methyl-5-nitroanilino)propane-1,2-diol
CID 23500034
2,4-dimethyl-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 115650278
1-ethyl-2,4-dimethyl-5-nitrobenzene
CID 20695705

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylbutyl)-2,4-dimethyl-5-nitroaniline?
The IUPAC name of N-(2-ethylbutyl)-2,4-dimethyl-5-nitroaniline (CID 113449716) is N-(2-ethylbutyl)-2,4-dimethyl-5-nitroaniline.
What is the SMILES notation for N-(2-ethylbutyl)-2,4-dimethyl-5-nitroaniline?
The canonical SMILES for N-(2-ethylbutyl)-2,4-dimethyl-5-nitroaniline is CCC(CC)CNc1cc([N+](=O)[O-])c(C)cc1C.
What is the InChIKey of N-(2-ethylbutyl)-2,4-dimethyl-5-nitroaniline?
The InChIKey is ZNHAKWIZTZZQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-5-12(6-2)9-15-13-8-14(16(17)18)11(4)7-10(13)3/h7-8,12,15H,5-6,9H2,1-4H3.
What are the key properties of N-(2-ethylbutyl)-2,4-dimethyl-5-nitroaniline?
N-(2-ethylbutyl)-2,4-dimethyl-5-nitroaniline has a molecular weight of 250.34 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylbutyl)-2,4-dimethyl-5-nitroaniline is sourced from PubChem (CID 113449716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).