2,4-dibromo-N-[(2-chloro-5-nitrophenyl)methyl]aniline

C13H9Br2ClN2O2 — CID 43683133

IUPAC2,4-dibromo-N-[(2-chloro-5-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1ccc(Cl)c(CNc2ccc(Br)cc2Br)c1
InChIInChI=1S/C13H9Br2ClN2O2/c14-9-1-4-13(11(15)6-9)17-7-8-5-10(18(19)20)2-3-12(8)16/h1-6,17H,7H2
InChIKeyVTIRRPMXLGEBGX-UHFFFAOYSA-N
MW420.49 g/mol
LogP5.39
Rot. Bonds4

About 2,4-dibromo-N-[(2-chloro-5-nitrophenyl)methyl]aniline

2,4-dibromo-N-[(2-chloro-5-nitrophenyl)methyl]aniline (PubChem CID 43683133) has the molecular formula C13H9Br2ClN2O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is 2,4-dibromo-N-[(2-chloro-5-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name2,4-dibromo-N-[(2-chloro-5-nitrophenyl)methyl]aniline
PubChem CID43683133
Molecular FormulaC13H9Br2ClN2O2
Molecular Weight420.49 g/mol
Exact Mass417.87
IUPAC Name2,4-dibromo-N-[(2-chloro-5-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1ccc(Cl)c(CNc2ccc(Br)cc2Br)c1
InChIInChI=1S/C13H9Br2ClN2O2/c14-9-1-4-13(11(15)6-9)17-7-8-5-10(18(19)20)2-3-12(8)16/h1-6,17H,7H2
InChIKeyVTIRRPMXLGEBGX-UHFFFAOYSA-N
XLogP5.39
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.49
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,4-dibromo-N-[(2-chloro-5-nitrophenyl)methyl]aniline 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

2,4-dibromo-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 63492407
2-bromo-N-[(2,4-dichlorophenyl)methyl]-4-nitroaniline
CID 43742260
2-bromo-N-[(2-chloro-4-nitrophenyl)methyl]-4-methylaniline
CID 63490140
2,4-dibromo-N-[(4-bromo-2-nitrophenyl)methyl]aniline
CID 114381168
3-chloro-4-[(2-chloro-5-nitrophenyl)methylamino]benzonitrile
CID 107807161
2-bromo-N-[(2-bromophenyl)methyl]-4-nitroaniline
CID 43742303
N-[(2-chloro-5-nitrophenyl)methyl]-2-ethylaniline
CID 43462286
N-[(5-bromo-2-methoxyphenyl)methyl]-2-chloro-4-nitroaniline
CID 43686199
2,4-dibromo-N-[(2-chlorophenyl)methyl]aniline
CID 43229923
N-[(4-bromophenyl)methyl]-2-chloro-5-nitroaniline
CID 43718810
3-chloro-N-[(2-chloro-5-nitrophenyl)methyl]-2-methylaniline
CID 43462231
2-bromo-4-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 43742189

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-N-[(2-chloro-5-nitrophenyl)methyl]aniline?
The IUPAC name of 2,4-dibromo-N-[(2-chloro-5-nitrophenyl)methyl]aniline (CID 43683133) is 2,4-dibromo-N-[(2-chloro-5-nitrophenyl)methyl]aniline.
What is the SMILES notation for 2,4-dibromo-N-[(2-chloro-5-nitrophenyl)methyl]aniline?
The canonical SMILES for 2,4-dibromo-N-[(2-chloro-5-nitrophenyl)methyl]aniline is O=[N+]([O-])c1ccc(Cl)c(CNc2ccc(Br)cc2Br)c1.
What is the InChIKey of 2,4-dibromo-N-[(2-chloro-5-nitrophenyl)methyl]aniline?
The InChIKey is VTIRRPMXLGEBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2ClN2O2/c14-9-1-4-13(11(15)6-9)17-7-8-5-10(18(19)20)2-3-12(8)16/h1-6,17H,7H2.
What are the key properties of 2,4-dibromo-N-[(2-chloro-5-nitrophenyl)methyl]aniline?
2,4-dibromo-N-[(2-chloro-5-nitrophenyl)methyl]aniline has a molecular weight of 420.49 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-N-[(2-chloro-5-nitrophenyl)methyl]aniline is sourced from PubChem (CID 43683133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).