5-[(5-bromo-2-methylphenoxy)methyl]-N-methyl-2-nitroaniline

C15H15BrN2O3 — CID 107285483

IUPAC5-[(5-bromo-2-methylphenoxy)methyl]-N-methyl-2-nitroaniline
SMILESCNc1cc(COc2cc(Br)ccc2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H15BrN2O3/c1-10-3-5-12(16)8-15(10)21-9-11-4-6-14(18(19)20)13(7-11)17-2/h3-8,17H,9H2,1-2H3
InChIKeyDKLIUBBAMGQQIO-UHFFFAOYSA-N
MW351.20 g/mol
LogP4.29
Rot. Bonds5

About 5-[(5-bromo-2-methylphenoxy)methyl]-N-methyl-2-nitroaniline

5-[(5-bromo-2-methylphenoxy)methyl]-N-methyl-2-nitroaniline (PubChem CID 107285483) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is 5-[(5-bromo-2-methylphenoxy)methyl]-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name5-[(5-bromo-2-methylphenoxy)methyl]-N-methyl-2-nitroaniline
PubChem CID107285483
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name5-[(5-bromo-2-methylphenoxy)methyl]-N-methyl-2-nitroaniline
SMILESCNc1cc(COc2cc(Br)ccc2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H15BrN2O3/c1-10-3-5-12(16)8-15(10)21-9-11-4-6-14(18(19)20)13(7-11)17-2/h3-8,17H,9H2,1-2H3
InChIKeyDKLIUBBAMGQQIO-UHFFFAOYSA-N
XLogP4.29
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 54.29
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

[5-[(5-bromo-2-methylphenoxy)methyl]-2-nitrophenyl]hydrazine
CID 107285513
5-[(4-bromophenyl)methoxymethyl]-N-methyl-2-nitroaniline
CID 82806463
4-bromo-1-methyl-2-[(4-nitrophenyl)methoxy]benzene
CID 107283936
1-[4-[(5-bromo-2-methylphenoxy)methyl]phenyl]-N-methylmethanamine
CID 107285914
4-[(5-bromo-2-fluorophenoxy)methyl]-2-fluoro-1-nitrobenzene
CID 114672194
4-bromo-1-[(4-methylphenyl)methoxy]-2-nitrobenzene
CID 143874994
1-[3-(4-bromo-2-nitrophenoxy)-4-methylphenyl]-N-methylmethanamine
CID 105407398
3-[(4-bromo-2-nitrophenyl)methoxy]-4-methylbenzonitrile
CID 107663187
1-bromo-4-[(2-methylphenoxy)methyl]-2-nitrobenzene
CID 115557958
4-[(5-bromo-2-methylphenoxy)methyl]-2-methoxybenzonitrile
CID 107283816
[5-[(2-fluoro-3-methylphenoxy)methyl]-2-nitrophenyl]hydrazine
CID 107660728
[5-[(4-bromo-3-methylphenoxy)methyl]-2-nitrophenyl]hydrazine
CID 83136867

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-methylphenoxy)methyl]-N-methyl-2-nitroaniline?
The IUPAC name of 5-[(5-bromo-2-methylphenoxy)methyl]-N-methyl-2-nitroaniline (CID 107285483) is 5-[(5-bromo-2-methylphenoxy)methyl]-N-methyl-2-nitroaniline.
What is the SMILES notation for 5-[(5-bromo-2-methylphenoxy)methyl]-N-methyl-2-nitroaniline?
The canonical SMILES for 5-[(5-bromo-2-methylphenoxy)methyl]-N-methyl-2-nitroaniline is CNc1cc(COc2cc(Br)ccc2C)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[(5-bromo-2-methylphenoxy)methyl]-N-methyl-2-nitroaniline?
The InChIKey is DKLIUBBAMGQQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-10-3-5-12(16)8-15(10)21-9-11-4-6-14(18(19)20)13(7-11)17-2/h3-8,17H,9H2,1-2H3.
What are the key properties of 5-[(5-bromo-2-methylphenoxy)methyl]-N-methyl-2-nitroaniline?
5-[(5-bromo-2-methylphenoxy)methyl]-N-methyl-2-nitroaniline has a molecular weight of 351.20 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-methylphenoxy)methyl]-N-methyl-2-nitroaniline is sourced from PubChem (CID 107285483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).