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

C15H15BrN2O3 — CID 66474007

IUPACN-[(4-bromo-3-methylphenyl)methyl]-2-methoxy-4-nitroaniline
SMILESCOc1cc([N+](=O)[O-])ccc1NCc1ccc(Br)c(C)c1
InChIInChI=1S/C15H15BrN2O3/c1-10-7-11(3-5-13(10)16)9-17-14-6-4-12(18(19)20)8-15(14)21-2/h3-8,17H,9H2,1-2H3
InChIKeyWBHASTWTNXQUNI-UHFFFAOYSA-N
MW351.20 g/mol
LogP4.29
Rot. Bonds5

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

N-[(4-bromo-3-methylphenyl)methyl]-2-methoxy-4-nitroaniline (PubChem CID 66474007) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is N-[(4-bromo-3-methylphenyl)methyl]-2-methoxy-4-nitroaniline.

Molecular Properties

Compound NameN-[(4-bromo-3-methylphenyl)methyl]-2-methoxy-4-nitroaniline
PubChem CID66474007
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC NameN-[(4-bromo-3-methylphenyl)methyl]-2-methoxy-4-nitroaniline
SMILESCOc1cc([N+](=O)[O-])ccc1NCc1ccc(Br)c(C)c1
InChIInChI=1S/C15H15BrN2O3/c1-10-7-11(3-5-13(10)16)9-17-14-6-4-12(18(19)20)8-15(14)21-2/h3-8,17H,9H2,1-2H3
InChIKeyWBHASTWTNXQUNI-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-[(3,4-dimethylphenyl)methyl]-4-nitroaniline
CID 43790274
N-[(3-bromo-4-methylphenyl)methyl]-2-methoxy-5-nitroaniline
CID 105401254
2-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-nitroaniline
CID 43790254
N-[(3,5-dichlorophenyl)methyl]-2-methoxy-4-nitroaniline
CID 60789805
2-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-5-nitroaniline
CID 43785645
2-bromo-N-[(3-bromo-4-methylphenyl)methyl]-5-nitroaniline
CID 105401632
2-methoxy-N-[(1-methylpyrrol-3-yl)methyl]-4-nitroaniline
CID 66398107
2-methyl-4-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
CID 71894202
N-[(3-bromo-4-methylphenyl)methyl]-2-chloro-4-nitroaniline
CID 105401197
4-fluoro-2-methoxy-N-[(3-nitrophenyl)methyl]aniline
CID 60961293
N-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-nitroaniline
CID 66474402
N-[(4-bromophenyl)methyl]-2-methyl-4-nitroaniline
CID 2850055

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]-2-methoxy-4-nitroaniline?
The IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]-2-methoxy-4-nitroaniline (CID 66474007) is N-[(4-bromo-3-methylphenyl)methyl]-2-methoxy-4-nitroaniline.
What is the SMILES notation for N-[(4-bromo-3-methylphenyl)methyl]-2-methoxy-4-nitroaniline?
The canonical SMILES for N-[(4-bromo-3-methylphenyl)methyl]-2-methoxy-4-nitroaniline is COc1cc([N+](=O)[O-])ccc1NCc1ccc(Br)c(C)c1.
What is the InChIKey of N-[(4-bromo-3-methylphenyl)methyl]-2-methoxy-4-nitroaniline?
The InChIKey is WBHASTWTNXQUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-10-7-11(3-5-13(10)16)9-17-14-6-4-12(18(19)20)8-15(14)21-2/h3-8,17H,9H2,1-2H3.
What are the key properties of N-[(4-bromo-3-methylphenyl)methyl]-2-methoxy-4-nitroaniline?
N-[(4-bromo-3-methylphenyl)methyl]-2-methoxy-4-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-[(4-bromo-3-methylphenyl)methyl]-2-methoxy-4-nitroaniline is sourced from PubChem (CID 66474007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).