N-ethyl-2-[2-(2-methylpropoxy)ethoxymethyl]-6-nitroaniline

C15H24N2O4 — CID 107352511

IUPACN-ethyl-2-[2-(2-methylpropoxy)ethoxymethyl]-6-nitroaniline
SMILESCCNc1c(COCCOCC(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H24N2O4/c1-4-16-15-13(6-5-7-14(15)17(18)19)11-21-9-8-20-10-12(2)3/h5-7,12,16H,4,8-11H2,1-3H3
InChIKeyBLSJGBADPKHKBG-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.22
Rot. Bonds10

About N-ethyl-2-[2-(2-methylpropoxy)ethoxymethyl]-6-nitroaniline

N-ethyl-2-[2-(2-methylpropoxy)ethoxymethyl]-6-nitroaniline (PubChem CID 107352511) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is N-ethyl-2-[2-(2-methylpropoxy)ethoxymethyl]-6-nitroaniline.

Molecular Properties

Compound NameN-ethyl-2-[2-(2-methylpropoxy)ethoxymethyl]-6-nitroaniline
PubChem CID107352511
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC NameN-ethyl-2-[2-(2-methylpropoxy)ethoxymethyl]-6-nitroaniline
SMILESCCNc1c(COCCOCC(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H24N2O4/c1-4-16-15-13(6-5-7-14(15)17(18)19)11-21-9-8-20-10-12(2)3/h5-7,12,16H,4,8-11H2,1-3H3
InChIKeyBLSJGBADPKHKBG-UHFFFAOYSA-N
XLogP3.22
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-ethyl-2-(2-methoxyethoxymethyl)-6-nitroaniline
CID 107352178
N-ethyl-2-nitro-6-(2-thiophen-2-ylethoxymethyl)aniline
CID 107352354
2-(butoxymethyl)-6-nitro-N-propylaniline
CID 107352305
N-ethyl-2-[(4-methylcyclohexyl)oxymethyl]-6-nitroaniline
CID 107352216
N-ethyl-2-[[methyl(3-methylbutan-2-yl)amino]methyl]-6-nitroaniline
CID 107350896
N-ethyl-2-[[2-methoxyethyl(methyl)amino]methyl]-6-nitroaniline
CID 107351162
2-[[2-ethoxyethyl(ethyl)amino]methyl]-N-ethyl-6-nitroaniline
CID 107351326
2-(methoxymethyl)-6-nitro-N-propylaniline
CID 107352092
N-ethyl-6-[2-(2-methylpropoxy)ethoxy]-5-nitropyridin-2-amine
CID 106451264
3-(2-methylpropoxy)-N-[(2-nitrophenyl)methyl]propan-1-amine
CID 28681887
N-ethyl-2-(3-methoxypropylsulfanylmethyl)-6-nitroaniline
CID 107352761
4-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]butan-2-ol
CID 107351567

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[2-(2-methylpropoxy)ethoxymethyl]-6-nitroaniline?
The IUPAC name of N-ethyl-2-[2-(2-methylpropoxy)ethoxymethyl]-6-nitroaniline (CID 107352511) is N-ethyl-2-[2-(2-methylpropoxy)ethoxymethyl]-6-nitroaniline.
What is the SMILES notation for N-ethyl-2-[2-(2-methylpropoxy)ethoxymethyl]-6-nitroaniline?
The canonical SMILES for N-ethyl-2-[2-(2-methylpropoxy)ethoxymethyl]-6-nitroaniline is CCNc1c(COCCOCC(C)C)cccc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-2-[2-(2-methylpropoxy)ethoxymethyl]-6-nitroaniline?
The InChIKey is BLSJGBADPKHKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-4-16-15-13(6-5-7-14(15)17(18)19)11-21-9-8-20-10-12(2)3/h5-7,12,16H,4,8-11H2,1-3H3.
What are the key properties of N-ethyl-2-[2-(2-methylpropoxy)ethoxymethyl]-6-nitroaniline?
N-ethyl-2-[2-(2-methylpropoxy)ethoxymethyl]-6-nitroaniline has a molecular weight of 296.37 g/mol, XLogP of 3.22, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[2-(2-methylpropoxy)ethoxymethyl]-6-nitroaniline is sourced from PubChem (CID 107352511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).