N-methyl-2-[2-(2-methylpropoxy)ethoxymethyl]-4-nitroaniline

C14H22N2O4 — CID 106449247

IUPACN-methyl-2-[2-(2-methylpropoxy)ethoxymethyl]-4-nitroaniline
SMILESCNc1ccc([N+](=O)[O-])cc1COCCOCC(C)C
InChIInChI=1S/C14H22N2O4/c1-11(2)9-19-6-7-20-10-12-8-13(16(17)18)4-5-14(12)15-3/h4-5,8,11,15H,6-7,9-10H2,1-3H3
InChIKeyXIMTUFXCMNOWRX-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.83
Rot. Bonds9

About N-methyl-2-[2-(2-methylpropoxy)ethoxymethyl]-4-nitroaniline

N-methyl-2-[2-(2-methylpropoxy)ethoxymethyl]-4-nitroaniline (PubChem CID 106449247) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is N-methyl-2-[2-(2-methylpropoxy)ethoxymethyl]-4-nitroaniline.

Molecular Properties

Compound NameN-methyl-2-[2-(2-methylpropoxy)ethoxymethyl]-4-nitroaniline
PubChem CID106449247
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC NameN-methyl-2-[2-(2-methylpropoxy)ethoxymethyl]-4-nitroaniline
SMILESCNc1ccc([N+](=O)[O-])cc1COCCOCC(C)C
InChIInChI=1S/C14H22N2O4/c1-11(2)9-19-6-7-20-10-12-8-13(16(17)18)4-5-14(12)15-3/h4-5,8,11,15H,6-7,9-10H2,1-3H3
InChIKeyXIMTUFXCMNOWRX-UHFFFAOYSA-N
XLogP2.83
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.83
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-methyl-2-(4-methylpentoxymethyl)-4-nitroaniline
CID 55044650
N-methyl-4-nitro-2-(propoxymethyl)aniline
CID 62195376
N-methyl-1-[2-[2-(2-methylpropoxy)ethoxy]-5-nitrophenyl]methanamine
CID 106449890
2-(2-methylpropoxymethyl)-4-nitroaniline
CID 62193923
2-(methylamino)-N-[2-(2-methylpropoxy)ethyl]-5-nitrobenzamide
CID 115588576
1-methoxy-2-(2-methylpropoxymethyl)-4-nitrobenzene
CID 91621448
2-methyl-N-[2-(2-methylpropoxy)ethyl]-4-nitroaniline
CID 115671729
N-methyl-2-[[methyl(3-methylbutyl)amino]methyl]-4-nitroaniline
CID 62207410
N-methyl-2-[[2-methylpropyl(propan-2-yl)amino]methyl]-4-nitroaniline
CID 62208969
[2-(2-butoxyethoxymethyl)-4-nitrophenyl]hydrazine
CID 62244516
4-nitro-2-(2-propan-2-yloxyethoxymethyl)aniline
CID 62193048
1-(2-chloro-5-nitrophenyl)-N-(2-methylpropoxy)methanamine
CID 82708990

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[2-(2-methylpropoxy)ethoxymethyl]-4-nitroaniline?
The IUPAC name of N-methyl-2-[2-(2-methylpropoxy)ethoxymethyl]-4-nitroaniline (CID 106449247) is N-methyl-2-[2-(2-methylpropoxy)ethoxymethyl]-4-nitroaniline.
What is the SMILES notation for N-methyl-2-[2-(2-methylpropoxy)ethoxymethyl]-4-nitroaniline?
The canonical SMILES for N-methyl-2-[2-(2-methylpropoxy)ethoxymethyl]-4-nitroaniline is CNc1ccc([N+](=O)[O-])cc1COCCOCC(C)C.
What is the InChIKey of N-methyl-2-[2-(2-methylpropoxy)ethoxymethyl]-4-nitroaniline?
The InChIKey is XIMTUFXCMNOWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-11(2)9-19-6-7-20-10-12-8-13(16(17)18)4-5-14(12)15-3/h4-5,8,11,15H,6-7,9-10H2,1-3H3.
What are the key properties of N-methyl-2-[2-(2-methylpropoxy)ethoxymethyl]-4-nitroaniline?
N-methyl-2-[2-(2-methylpropoxy)ethoxymethyl]-4-nitroaniline has a molecular weight of 282.34 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[2-(2-methylpropoxy)ethoxymethyl]-4-nitroaniline is sourced from PubChem (CID 106449247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).