5-methoxy-2-[2-(2-methylphenoxy)ethoxy]-4-nitroaniline

C16H18N2O5 — CID 71849874

IUPAC5-methoxy-2-[2-(2-methylphenoxy)ethoxy]-4-nitroaniline
SMILESCOc1cc(N)c(OCCOc2ccccc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O5/c1-11-5-3-4-6-14(11)22-7-8-23-15-10-13(18(19)20)16(21-2)9-12(15)17/h3-6,9-10H,7-8,17H2,1-2H3
InChIKeyQPTCVRWSLPKFOL-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.95
Rot. Bonds7

About 5-methoxy-2-[2-(2-methylphenoxy)ethoxy]-4-nitroaniline

5-methoxy-2-[2-(2-methylphenoxy)ethoxy]-4-nitroaniline (PubChem CID 71849874) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is 5-methoxy-2-[2-(2-methylphenoxy)ethoxy]-4-nitroaniline.

Molecular Properties

Compound Name5-methoxy-2-[2-(2-methylphenoxy)ethoxy]-4-nitroaniline
PubChem CID71849874
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Name5-methoxy-2-[2-(2-methylphenoxy)ethoxy]-4-nitroaniline
SMILESCOc1cc(N)c(OCCOc2ccccc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O5/c1-11-5-3-4-6-14(11)22-7-8-23-15-10-13(18(19)20)16(21-2)9-12(15)17/h3-6,9-10H,7-8,17H2,1-2H3
InChIKeyQPTCVRWSLPKFOL-UHFFFAOYSA-N
XLogP2.95
TPSA96.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-methoxy-2-[2-(2-methylphenoxy)ethoxy]-4-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-methylphenoxy)ethyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 37228548
4-fluoro-2-[2-(2-methylphenoxy)ethoxy]-1-nitrobenzene
CID 112787536
4-methyl-2-[2-(2-methylphenoxy)ethoxy]aniline
CID 39359276
5-benzyl-4-methoxy-2-nitroaniline
CID 59627197
ethane;2-methoxy-4-methyl-5-nitroaniline
CID 145393912
2-[2-[2-(2-nitrophenoxy)ethoxy]ethoxy]aniline
CID 21205906
2-(2-methylphenoxy)ethyl 4-methylsulfanyl-3-nitrobenzoate
CID 7654992
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-methyl-N-[2-(2-methylphenoxy)ethyl]acetamide
CID 55607439
4-methoxy-1-[2-(4-methylphenoxy)ethoxy]-2-nitrobenzene
CID 55327751
4-methyl-N-[3-(2-methylphenoxy)propyl]-5-nitropyridin-2-amine
CID 133329317
1,3-dimethoxy-2-[3-(4-methyl-2-nitrophenoxy)propoxy]benzene
CID 2283370
2-methyl-4-[2-(2-methylphenoxy)ethoxy]aniline
CID 39359285

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[2-(2-methylphenoxy)ethoxy]-4-nitroaniline?
The IUPAC name of 5-methoxy-2-[2-(2-methylphenoxy)ethoxy]-4-nitroaniline (CID 71849874) is 5-methoxy-2-[2-(2-methylphenoxy)ethoxy]-4-nitroaniline.
What is the SMILES notation for 5-methoxy-2-[2-(2-methylphenoxy)ethoxy]-4-nitroaniline?
The canonical SMILES for 5-methoxy-2-[2-(2-methylphenoxy)ethoxy]-4-nitroaniline is COc1cc(N)c(OCCOc2ccccc2C)cc1[N+](=O)[O-].
What is the InChIKey of 5-methoxy-2-[2-(2-methylphenoxy)ethoxy]-4-nitroaniline?
The InChIKey is QPTCVRWSLPKFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-11-5-3-4-6-14(11)22-7-8-23-15-10-13(18(19)20)16(21-2)9-12(15)17/h3-6,9-10H,7-8,17H2,1-2H3.
What are the key properties of 5-methoxy-2-[2-(2-methylphenoxy)ethoxy]-4-nitroaniline?
5-methoxy-2-[2-(2-methylphenoxy)ethoxy]-4-nitroaniline has a molecular weight of 318.33 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[2-(2-methylphenoxy)ethoxy]-4-nitroaniline is sourced from PubChem (CID 71849874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).