4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitroaniline

C14H13BrN2O3 — CID 79768135

IUPAC4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitroaniline
SMILESCOc1cccc(CNc2ccc(Br)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H13BrN2O3/c1-20-12-4-2-3-10(7-12)9-16-11-5-6-13(15)14(8-11)17(18)19/h2-8,16H,9H2,1H3
InChIKeyWSWZUHWPULGYFH-UHFFFAOYSA-N
MW337.17 g/mol
LogP3.98
Rot. Bonds5

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

4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitroaniline (PubChem CID 79768135) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is 4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitroaniline
PubChem CID79768135
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitroaniline
SMILESCOc1cccc(CNc2ccc(Br)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H13BrN2O3/c1-20-12-4-2-3-10(7-12)9-16-11-5-6-13(15)14(8-11)17(18)19/h2-8,16H,9H2,1H3
InChIKeyWSWZUHWPULGYFH-UHFFFAOYSA-N
XLogP3.98
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 53.98
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'}

Analyze 4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-methoxyphenyl)methyl]-3-methyl-4-nitroaniline
CID 47264174
1-N-[(3-methoxyphenyl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749024
4-bromo-N-[(3-chlorophenyl)methyl]-3-nitroaniline
CID 79768308
4-bromo-N-[(4-methoxy-3-methylphenyl)methyl]-3-nitroaniline
CID 79753179
4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitrobenzamide
CID 9495712
3-[(4-bromo-3-nitroanilino)methyl]benzamide
CID 79758727
4-bromo-N-[(4-ethylphenyl)methyl]-3-nitroaniline
CID 79768069
5-[(4-bromo-3-nitrophenyl)methylamino]-2-methoxyphenol
CID 43790689
N-[(3-methoxyphenyl)methyl]-4-methyl-2-nitroaniline
CID 43718638
N-[(3-bromo-5-nitrophenyl)methyl]-3-methoxyaniline
CID 103350517
4-bromo-N-[(4-chlorophenyl)methyl]-3-nitroaniline
CID 79767302
4-chloro-N-[(3-ethoxyphenyl)methyl]-3-nitroaniline
CID 60872179

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitroaniline?
The IUPAC name of 4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitroaniline (CID 79768135) is 4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitroaniline.
What is the SMILES notation for 4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitroaniline?
The canonical SMILES for 4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitroaniline is COc1cccc(CNc2ccc(Br)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitroaniline?
The InChIKey is WSWZUHWPULGYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c1-20-12-4-2-3-10(7-12)9-16-11-5-6-13(15)14(8-11)17(18)19/h2-8,16H,9H2,1H3.
What are the key properties of 4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitroaniline?
4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitroaniline has a molecular weight of 337.17 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitroaniline is sourced from PubChem (CID 79768135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).