4-bromo-N-[(4-methoxy-3-methylphenyl)methyl]-3-nitroaniline

C15H15BrN2O3 — CID 79753179

IUPAC4-bromo-N-[(4-methoxy-3-methylphenyl)methyl]-3-nitroaniline
SMILESCOc1ccc(CNc2ccc(Br)c([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C15H15BrN2O3/c1-10-7-11(3-6-15(10)21-2)9-17-12-4-5-13(16)14(8-12)18(19)20/h3-8,17H,9H2,1-2H3
InChIKeyLNTUWKQZMMWXIJ-UHFFFAOYSA-N
MW351.20 g/mol
LogP4.29
Rot. Bonds5

About 4-bromo-N-[(4-methoxy-3-methylphenyl)methyl]-3-nitroaniline

4-bromo-N-[(4-methoxy-3-methylphenyl)methyl]-3-nitroaniline (PubChem CID 79753179) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is 4-bromo-N-[(4-methoxy-3-methylphenyl)methyl]-3-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-[(4-methoxy-3-methylphenyl)methyl]-3-nitroaniline
PubChem CID79753179
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name4-bromo-N-[(4-methoxy-3-methylphenyl)methyl]-3-nitroaniline
SMILESCOc1ccc(CNc2ccc(Br)c([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C15H15BrN2O3/c1-10-7-11(3-6-15(10)21-2)9-17-12-4-5-13(16)14(8-12)18(19)20/h3-8,17H,9H2,1-2H3
InChIKeyLNTUWKQZMMWXIJ-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-[(4-bromo-3-nitrophenyl)methylamino]-2-methoxyphenol
CID 43790689
3-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-4-nitroaniline
CID 82865308
4-bromo-N-[(2-methoxy-5-methylphenyl)methyl]-3-nitroaniline
CID 79753868
4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitroaniline
CID 79768135
3-bromo-N-[(4-bromo-3-methylphenyl)methyl]-4-nitroaniline
CID 82862126
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-3-nitroaniline
CID 60720615
4-bromo-N-[(4-ethylphenyl)methyl]-3-nitroaniline
CID 79768069
3-bromo-4-fluoro-N-[(4-methoxy-3-methylphenyl)methyl]aniline
CID 104775863
4-bromo-N-[(4-chlorophenyl)methyl]-3-nitroaniline
CID 79767302
3-bromo-N-[(4-methoxy-3-methylphenyl)methyl]aniline
CID 43762883
N-[(4-bromo-3-fluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 81436605
4-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylaniline
CID 993814

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-methoxy-3-methylphenyl)methyl]-3-nitroaniline?
The IUPAC name of 4-bromo-N-[(4-methoxy-3-methylphenyl)methyl]-3-nitroaniline (CID 79753179) is 4-bromo-N-[(4-methoxy-3-methylphenyl)methyl]-3-nitroaniline.
What is the SMILES notation for 4-bromo-N-[(4-methoxy-3-methylphenyl)methyl]-3-nitroaniline?
The canonical SMILES for 4-bromo-N-[(4-methoxy-3-methylphenyl)methyl]-3-nitroaniline is COc1ccc(CNc2ccc(Br)c([N+](=O)[O-])c2)cc1C.
What is the InChIKey of 4-bromo-N-[(4-methoxy-3-methylphenyl)methyl]-3-nitroaniline?
The InChIKey is LNTUWKQZMMWXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-10-7-11(3-6-15(10)21-2)9-17-12-4-5-13(16)14(8-12)18(19)20/h3-8,17H,9H2,1-2H3.
What are the key properties of 4-bromo-N-[(4-methoxy-3-methylphenyl)methyl]-3-nitroaniline?
4-bromo-N-[(4-methoxy-3-methylphenyl)methyl]-3-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 4-bromo-N-[(4-methoxy-3-methylphenyl)methyl]-3-nitroaniline is sourced from PubChem (CID 79753179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).