N-(3,3-dimethylbutan-2-yl)-3-ethoxy-5-nitroaniline

C14H22N2O3 — CID 104828781

IUPACN-(3,3-dimethylbutan-2-yl)-3-ethoxy-5-nitroaniline
SMILESCCOc1cc(NC(C)C(C)(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H22N2O3/c1-6-19-13-8-11(7-12(9-13)16(17)18)15-10(2)14(3,4)5/h7-10,15H,6H2,1-5H3
InChIKeyMZMURCOWJRTXQW-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.84
Rot. Bonds5

About N-(3,3-dimethylbutan-2-yl)-3-ethoxy-5-nitroaniline

N-(3,3-dimethylbutan-2-yl)-3-ethoxy-5-nitroaniline (PubChem CID 104828781) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is N-(3,3-dimethylbutan-2-yl)-3-ethoxy-5-nitroaniline.

Molecular Properties

Compound NameN-(3,3-dimethylbutan-2-yl)-3-ethoxy-5-nitroaniline
PubChem CID104828781
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC NameN-(3,3-dimethylbutan-2-yl)-3-ethoxy-5-nitroaniline
SMILESCCOc1cc(NC(C)C(C)(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H22N2O3/c1-6-19-13-8-11(7-12(9-13)16(17)18)15-10(2)14(3,4)5/h7-10,15H,6H2,1-5H3
InChIKeyMZMURCOWJRTXQW-UHFFFAOYSA-N
XLogP3.84
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
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

2-N-(3-ethoxy-5-nitrophenyl)propane-1,2-diamine
CID 80742783
3-(3-ethoxy-5-nitroanilino)butan-1-ol
CID 83186674
N-(1-cyclopropylethyl)-3-ethoxy-5-nitroaniline
CID 80725241
N-(3-ethoxy-5-nitrophenyl)hydroxylamine
CID 130500571
2-(3-ethoxy-5-nitroanilino)-2-methylpropanamide
CID 80724693
3-ethoxy-N-(4-methoxybutyl)-5-nitroaniline
CID 80725084
3-(3-ethoxy-5-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427662
N'-(3-ethoxy-5-nitrophenyl)propane-1,3-diamine
CID 80737512
1-(3-ethoxy-5-nitroanilino)-3-ethylpentan-2-ol
CID 106287569
N-(2,2-dicyclopropylethyl)-3-ethoxy-5-nitroaniline
CID 80731945
2-(3-ethoxy-5-nitroanilino)-2-methylbutanoic acid
CID 80738123
N-ethyl-3-(2-methylpropoxy)-5-nitroaniline
CID 80860634

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutan-2-yl)-3-ethoxy-5-nitroaniline?
The IUPAC name of N-(3,3-dimethylbutan-2-yl)-3-ethoxy-5-nitroaniline (CID 104828781) is N-(3,3-dimethylbutan-2-yl)-3-ethoxy-5-nitroaniline.
What is the SMILES notation for N-(3,3-dimethylbutan-2-yl)-3-ethoxy-5-nitroaniline?
The canonical SMILES for N-(3,3-dimethylbutan-2-yl)-3-ethoxy-5-nitroaniline is CCOc1cc(NC(C)C(C)(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(3,3-dimethylbutan-2-yl)-3-ethoxy-5-nitroaniline?
The InChIKey is MZMURCOWJRTXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-6-19-13-8-11(7-12(9-13)16(17)18)15-10(2)14(3,4)5/h7-10,15H,6H2,1-5H3.
What are the key properties of N-(3,3-dimethylbutan-2-yl)-3-ethoxy-5-nitroaniline?
N-(3,3-dimethylbutan-2-yl)-3-ethoxy-5-nitroaniline has a molecular weight of 266.34 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutan-2-yl)-3-ethoxy-5-nitroaniline is sourced from PubChem (CID 104828781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).