4-[(3,5-dichlorophenoxy)methyl]-N-methyl-2-nitroaniline

C14H12Cl2N2O3 — CID 63486562

IUPAC4-[(3,5-dichlorophenoxy)methyl]-N-methyl-2-nitroaniline
SMILESCNc1ccc(COc2cc(Cl)cc(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12Cl2N2O3/c1-17-13-3-2-9(4-14(13)18(19)20)8-21-12-6-10(15)5-11(16)7-12/h2-7,17H,8H2,1H3
InChIKeyGUGYAAVIMYGPAN-UHFFFAOYSA-N
MW327.17 g/mol
LogP4.52
Rot. Bonds5

About 4-[(3,5-dichlorophenoxy)methyl]-N-methyl-2-nitroaniline

4-[(3,5-dichlorophenoxy)methyl]-N-methyl-2-nitroaniline (PubChem CID 63486562) has the molecular formula C14H12Cl2N2O3 and a molecular weight of 327.17 g/mol. Its IUPAC name is 4-[(3,5-dichlorophenoxy)methyl]-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name4-[(3,5-dichlorophenoxy)methyl]-N-methyl-2-nitroaniline
PubChem CID63486562
Molecular FormulaC14H12Cl2N2O3
Molecular Weight327.17 g/mol
Exact Mass326.02
IUPAC Name4-[(3,5-dichlorophenoxy)methyl]-N-methyl-2-nitroaniline
SMILESCNc1ccc(COc2cc(Cl)cc(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12Cl2N2O3/c1-17-13-3-2-9(4-14(13)18(19)20)8-21-12-6-10(15)5-11(16)7-12/h2-7,17H,8H2,1H3
InChIKeyGUGYAAVIMYGPAN-UHFFFAOYSA-N
XLogP4.52
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 54.52
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

N-methyl-4-[(3-methylphenoxy)methyl]-2-nitroaniline
CID 62194587
4-[(3-chlorophenoxy)methyl]-N-ethyl-2-nitroaniline
CID 63486020
4-[(2,5-difluorophenoxy)methyl]-N-methyl-2-nitroaniline
CID 63273444
N-methyl-2-nitro-4-(pyridin-4-ylmethoxy)aniline
CID 66623516
N-ethyl-4-[(4-iodophenoxy)methyl]-2-nitroaniline
CID 63485679
[4-[(4-chloro-3-methylphenoxy)methyl]-2-nitrophenyl]hydrazine
CID 62246559
4-[3-(2-methoxyethoxy)propoxymethyl]-N-methyl-2-nitroaniline
CID 103405420
N-methyl-4-[(4-methylcyclohexyl)oxymethyl]-2-nitroaniline
CID 62194630
N-methyl-2-nitro-4-(2,2,3,3-tetrafluoropropoxymethyl)aniline
CID 62194898
N-methyl-4-[(2-methylcyclohexyl)oxymethyl]-2-nitroaniline
CID 62193038
4-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-N-methyl-2-nitroaniline
CID 166786757
4-(methylamino)-3-nitrophenol
CID 22832045

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dichlorophenoxy)methyl]-N-methyl-2-nitroaniline?
The IUPAC name of 4-[(3,5-dichlorophenoxy)methyl]-N-methyl-2-nitroaniline (CID 63486562) is 4-[(3,5-dichlorophenoxy)methyl]-N-methyl-2-nitroaniline.
What is the SMILES notation for 4-[(3,5-dichlorophenoxy)methyl]-N-methyl-2-nitroaniline?
The canonical SMILES for 4-[(3,5-dichlorophenoxy)methyl]-N-methyl-2-nitroaniline is CNc1ccc(COc2cc(Cl)cc(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(3,5-dichlorophenoxy)methyl]-N-methyl-2-nitroaniline?
The InChIKey is GUGYAAVIMYGPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O3/c1-17-13-3-2-9(4-14(13)18(19)20)8-21-12-6-10(15)5-11(16)7-12/h2-7,17H,8H2,1H3.
What are the key properties of 4-[(3,5-dichlorophenoxy)methyl]-N-methyl-2-nitroaniline?
4-[(3,5-dichlorophenoxy)methyl]-N-methyl-2-nitroaniline has a molecular weight of 327.17 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dichlorophenoxy)methyl]-N-methyl-2-nitroaniline is sourced from PubChem (CID 63486562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).