5-[(4-bromophenyl)methoxymethyl]-N-methyl-2-nitroaniline

C15H15BrN2O3 — CID 82806463

IUPAC5-[(4-bromophenyl)methoxymethyl]-N-methyl-2-nitroaniline
SMILESCNc1cc(COCc2ccc(Br)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H15BrN2O3/c1-17-14-8-12(4-7-15(14)18(19)20)10-21-9-11-2-5-13(16)6-3-11/h2-8,17H,9-10H2,1H3
InChIKeySZFMYSWCIVFJPT-UHFFFAOYSA-N
MW351.20 g/mol
LogP4.12
Rot. Bonds6

About 5-[(4-bromophenyl)methoxymethyl]-N-methyl-2-nitroaniline

5-[(4-bromophenyl)methoxymethyl]-N-methyl-2-nitroaniline (PubChem CID 82806463) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is 5-[(4-bromophenyl)methoxymethyl]-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name5-[(4-bromophenyl)methoxymethyl]-N-methyl-2-nitroaniline
PubChem CID82806463
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name5-[(4-bromophenyl)methoxymethyl]-N-methyl-2-nitroaniline
SMILESCNc1cc(COCc2ccc(Br)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H15BrN2O3/c1-17-14-8-12(4-7-15(14)18(19)20)10-21-9-11-2-5-13(16)6-3-11/h2-8,17H,9-10H2,1H3
InChIKeySZFMYSWCIVFJPT-UHFFFAOYSA-N
XLogP4.12
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 54.12
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]-N-methyl-2-nitroaniline
CID 107285483
5-(2-cyclobutylethoxymethyl)-N-methyl-2-nitroaniline
CID 106205232
5-bromo-N-[(4-bromophenyl)methyl]-2-nitroaniline
CID 24902998
[5-[(5-bromo-2-methylphenoxy)methyl]-2-nitrophenyl]hydrazine
CID 107285513
4-[3-(2-methoxyethoxy)propoxymethyl]-N-methyl-2-nitroaniline
CID 103405420
4-[(3-bromophenyl)methoxymethyl]-2-fluoro-1-nitrobenzene
CID 82824688
[4-[(3-bromophenyl)methoxymethyl]-2-nitrophenyl]hydrazine
CID 82805450
1-bromo-4-(ethoxymethyl)-2-nitrobenzene
CID 115557939
4-[(4-bromophenoxy)methyl]-2-fluoro-1-nitrobenzene
CID 79022269
3-N-methyl-4-nitrobenzene-1,3-diamine
CID 54558907
N-methyl-2-nitro-4-(2,2,3,3-tetrafluoropropoxymethyl)aniline
CID 62194898
1-ethyl-3-[[3-(methylamino)-4-nitrophenyl]methyl]imidazol-2-one
CID 80583184

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)methoxymethyl]-N-methyl-2-nitroaniline?
The IUPAC name of 5-[(4-bromophenyl)methoxymethyl]-N-methyl-2-nitroaniline (CID 82806463) is 5-[(4-bromophenyl)methoxymethyl]-N-methyl-2-nitroaniline.
What is the SMILES notation for 5-[(4-bromophenyl)methoxymethyl]-N-methyl-2-nitroaniline?
The canonical SMILES for 5-[(4-bromophenyl)methoxymethyl]-N-methyl-2-nitroaniline is CNc1cc(COCc2ccc(Br)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[(4-bromophenyl)methoxymethyl]-N-methyl-2-nitroaniline?
The InChIKey is SZFMYSWCIVFJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-17-14-8-12(4-7-15(14)18(19)20)10-21-9-11-2-5-13(16)6-3-11/h2-8,17H,9-10H2,1H3.
What are the key properties of 5-[(4-bromophenyl)methoxymethyl]-N-methyl-2-nitroaniline?
5-[(4-bromophenyl)methoxymethyl]-N-methyl-2-nitroaniline has a molecular weight of 351.20 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)methoxymethyl]-N-methyl-2-nitroaniline is sourced from PubChem (CID 82806463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).