4-[(2-methoxy-4-methylphenoxy)methyl]-2-nitroaniline

C15H16N2O4 — CID 62195314

IUPAC4-[(2-methoxy-4-methylphenoxy)methyl]-2-nitroaniline
SMILESCOc1cc(C)ccc1OCc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C15H16N2O4/c1-10-3-6-14(15(7-10)20-2)21-9-11-4-5-12(16)13(8-11)17(18)19/h3-8H,9,16H2,1-2H3
InChIKeyKPJBZGCEWMKRTC-UHFFFAOYSA-N
MW288.30 g/mol
LogP3.07
Rot. Bonds5

About 4-[(2-methoxy-4-methylphenoxy)methyl]-2-nitroaniline

4-[(2-methoxy-4-methylphenoxy)methyl]-2-nitroaniline (PubChem CID 62195314) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 4-[(2-methoxy-4-methylphenoxy)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-[(2-methoxy-4-methylphenoxy)methyl]-2-nitroaniline
PubChem CID62195314
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name4-[(2-methoxy-4-methylphenoxy)methyl]-2-nitroaniline
SMILESCOc1cc(C)ccc1OCc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C15H16N2O4/c1-10-3-6-14(15(7-10)20-2)21-9-11-4-5-12(16)13(8-11)17(18)19/h3-8H,9,16H2,1-2H3
InChIKeyKPJBZGCEWMKRTC-UHFFFAOYSA-N
XLogP3.07
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

1-[(4-bromo-3-nitrophenyl)methoxy]-2-methoxy-4-methylbenzene
CID 115557967
4-[(3,5-dimethylphenoxy)methyl]-1-methoxy-2-nitrobenzene
CID 60772192
N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2,4-dimethylaniline
CID 126141319
1-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene
CID 2284208
[4-[(2-bromo-4-methylphenoxy)methyl]-2-nitrophenyl]hydrazine
CID 62244154
4-[(3-ethoxyphenoxy)methyl]-2-nitroaniline
CID 62335610
4-[(4-methylsulfanylphenoxy)methyl]-2-nitroaniline
CID 63649231
4-[(5-methyl-2-nitrophenoxy)methyl]benzonitrile
CID 41459059
2-(4-ethyl-2-methoxyphenoxy)-4-methyl-1-nitrobenzene
CID 59191286
2-[2-[(4-amino-3-nitrophenyl)methoxy]phenyl]ethanol
CID 107714075
N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylaniline
CID 126128630
5-[(2-methoxy-4-nitrophenoxy)methyl]-2-methylpyridine
CID 162519959

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxy-4-methylphenoxy)methyl]-2-nitroaniline?
The IUPAC name of 4-[(2-methoxy-4-methylphenoxy)methyl]-2-nitroaniline (CID 62195314) is 4-[(2-methoxy-4-methylphenoxy)methyl]-2-nitroaniline.
What is the SMILES notation for 4-[(2-methoxy-4-methylphenoxy)methyl]-2-nitroaniline?
The canonical SMILES for 4-[(2-methoxy-4-methylphenoxy)methyl]-2-nitroaniline is COc1cc(C)ccc1OCc1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(2-methoxy-4-methylphenoxy)methyl]-2-nitroaniline?
The InChIKey is KPJBZGCEWMKRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-10-3-6-14(15(7-10)20-2)21-9-11-4-5-12(16)13(8-11)17(18)19/h3-8H,9,16H2,1-2H3.
What are the key properties of 4-[(2-methoxy-4-methylphenoxy)methyl]-2-nitroaniline?
4-[(2-methoxy-4-methylphenoxy)methyl]-2-nitroaniline has a molecular weight of 288.30 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxy-4-methylphenoxy)methyl]-2-nitroaniline is sourced from PubChem (CID 62195314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).