3-bromo-5-methoxy-N-[(4-methyl-3-nitrophenyl)methyl]aniline

C15H15BrN2O3 — CID 82860216

IUPAC3-bromo-5-methoxy-N-[(4-methyl-3-nitrophenyl)methyl]aniline
SMILESCOc1cc(Br)cc(NCc2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H15BrN2O3/c1-10-3-4-11(5-15(10)18(19)20)9-17-13-6-12(16)7-14(8-13)21-2/h3-8,17H,9H2,1-2H3
InChIKeyFHCLBPYXBDBGRY-UHFFFAOYSA-N
MW351.20 g/mol
LogP4.29
Rot. Bonds5

About 3-bromo-5-methoxy-N-[(4-methyl-3-nitrophenyl)methyl]aniline

3-bromo-5-methoxy-N-[(4-methyl-3-nitrophenyl)methyl]aniline (PubChem CID 82860216) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is 3-bromo-5-methoxy-N-[(4-methyl-3-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-5-methoxy-N-[(4-methyl-3-nitrophenyl)methyl]aniline
PubChem CID82860216
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name3-bromo-5-methoxy-N-[(4-methyl-3-nitrophenyl)methyl]aniline
SMILESCOc1cc(Br)cc(NCc2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H15BrN2O3/c1-10-3-4-11(5-15(10)18(19)20)9-17-13-6-12(16)7-14(8-13)21-2/h3-8,17H,9H2,1-2H3
InChIKeyFHCLBPYXBDBGRY-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

3-bromo-5-methoxy-N-[(4-nitrophenyl)methyl]aniline
CID 82857528
4-bromo-2,6-difluoro-N-[(4-methyl-3-nitrophenyl)methyl]aniline
CID 65467344
3-bromo-5-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline
CID 82861030
3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-5-methoxyaniline
CID 107349380
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-3-nitroaniline
CID 60720615
N-[(4-bromo-3-fluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 81436605
2,4-dibromo-N-[(4-methyl-3-nitrophenyl)methyl]aniline
CID 43780849
3-bromo-N-[(4-iodophenyl)methyl]-5-methoxyaniline
CID 82868129
N-[(3,4-difluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 43425317
N-[(4-bromo-3-methylphenyl)methyl]-3,5-dimethoxyaniline
CID 66473576
3-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline
CID 80530893
4-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-3-methylsulfonylaniline
CID 86785176

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-N-[(4-methyl-3-nitrophenyl)methyl]aniline?
The IUPAC name of 3-bromo-5-methoxy-N-[(4-methyl-3-nitrophenyl)methyl]aniline (CID 82860216) is 3-bromo-5-methoxy-N-[(4-methyl-3-nitrophenyl)methyl]aniline.
What is the SMILES notation for 3-bromo-5-methoxy-N-[(4-methyl-3-nitrophenyl)methyl]aniline?
The canonical SMILES for 3-bromo-5-methoxy-N-[(4-methyl-3-nitrophenyl)methyl]aniline is COc1cc(Br)cc(NCc2ccc(C)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-bromo-5-methoxy-N-[(4-methyl-3-nitrophenyl)methyl]aniline?
The InChIKey is FHCLBPYXBDBGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-10-3-4-11(5-15(10)18(19)20)9-17-13-6-12(16)7-14(8-13)21-2/h3-8,17H,9H2,1-2H3.
What are the key properties of 3-bromo-5-methoxy-N-[(4-methyl-3-nitrophenyl)methyl]aniline?
3-bromo-5-methoxy-N-[(4-methyl-3-nitrophenyl)methyl]aniline 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 3-bromo-5-methoxy-N-[(4-methyl-3-nitrophenyl)methyl]aniline is sourced from PubChem (CID 82860216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).