N-[(3-bromo-4-methylphenyl)methyl]-2-methoxy-5-nitroaniline

C15H15BrN2O3 — CID 105401254

IUPACN-[(3-bromo-4-methylphenyl)methyl]-2-methoxy-5-nitroaniline
SMILESCOc1ccc([N+](=O)[O-])cc1NCc1ccc(C)c(Br)c1
InChIInChI=1S/C15H15BrN2O3/c1-10-3-4-11(7-13(10)16)9-17-14-8-12(18(19)20)5-6-15(14)21-2/h3-8,17H,9H2,1-2H3
InChIKeyCJUTXYYYRSUSAB-UHFFFAOYSA-N
MW351.20 g/mol
LogP4.29
Rot. Bonds5

About N-[(3-bromo-4-methylphenyl)methyl]-2-methoxy-5-nitroaniline

N-[(3-bromo-4-methylphenyl)methyl]-2-methoxy-5-nitroaniline (PubChem CID 105401254) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is N-[(3-bromo-4-methylphenyl)methyl]-2-methoxy-5-nitroaniline.

Molecular Properties

Compound NameN-[(3-bromo-4-methylphenyl)methyl]-2-methoxy-5-nitroaniline
PubChem CID105401254
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC NameN-[(3-bromo-4-methylphenyl)methyl]-2-methoxy-5-nitroaniline
SMILESCOc1ccc([N+](=O)[O-])cc1NCc1ccc(C)c(Br)c1
InChIInChI=1S/C15H15BrN2O3/c1-10-3-4-11(7-13(10)16)9-17-14-8-12(18(19)20)5-6-15(14)21-2/h3-8,17H,9H2,1-2H3
InChIKeyCJUTXYYYRSUSAB-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

2-bromo-N-[(3-bromo-4-methylphenyl)methyl]-5-nitroaniline
CID 105401632
2-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-nitroaniline
CID 43790254
N-[(4-bromo-3-methylphenyl)methyl]-2-methoxy-4-nitroaniline
CID 66474007
N-[(3-bromo-4-methylphenyl)methyl]-2-chloro-4-nitroaniline
CID 105401197
2-bromo-N-[(3,4-dimethylphenyl)methyl]-4-nitroaniline
CID 43790274
2-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-5-nitroaniline
CID 43785645
2-methoxy-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline
CID 775330
3-bromo-N-(2-methoxy-5-nitrophenyl)-4-methylbenzamide
CID 1013418
2,6-dibromo-4-[(2-methyl-5-nitroanilino)methyl]phenol
CID 107740595
2-methoxy-5-nitro-N-(pyridin-1-ium-3-ylmethyl)aniline
CID 4743352
N-[(5-bromothiophen-2-yl)methyl]-2-methoxy-5-nitroaniline
CID 43717768
2-methyl-4-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
CID 71894202

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-2-methoxy-5-nitroaniline?
The IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-2-methoxy-5-nitroaniline (CID 105401254) is N-[(3-bromo-4-methylphenyl)methyl]-2-methoxy-5-nitroaniline.
What is the SMILES notation for N-[(3-bromo-4-methylphenyl)methyl]-2-methoxy-5-nitroaniline?
The canonical SMILES for N-[(3-bromo-4-methylphenyl)methyl]-2-methoxy-5-nitroaniline is COc1ccc([N+](=O)[O-])cc1NCc1ccc(C)c(Br)c1.
What is the InChIKey of N-[(3-bromo-4-methylphenyl)methyl]-2-methoxy-5-nitroaniline?
The InChIKey is CJUTXYYYRSUSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-10-3-4-11(7-13(10)16)9-17-14-8-12(18(19)20)5-6-15(14)21-2/h3-8,17H,9H2,1-2H3.
What are the key properties of N-[(3-bromo-4-methylphenyl)methyl]-2-methoxy-5-nitroaniline?
N-[(3-bromo-4-methylphenyl)methyl]-2-methoxy-5-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 N-[(3-bromo-4-methylphenyl)methyl]-2-methoxy-5-nitroaniline is sourced from PubChem (CID 105401254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).