4-bromo-2,3-dichloro-N-[(2,4-dimethoxyphenyl)methyl]aniline

C15H14BrCl2NO2 — CID 107787753

IUPAC4-bromo-2,3-dichloro-N-[(2,4-dimethoxyphenyl)methyl]aniline
SMILESCOc1ccc(CNc2ccc(Br)c(Cl)c2Cl)c(OC)c1
InChIInChI=1S/C15H14BrCl2NO2/c1-20-10-4-3-9(13(7-10)21-2)8-19-12-6-5-11(16)14(17)15(12)18/h3-7,19H,8H2,1-2H3
InChIKeyPDEATSPQZOJUGJ-UHFFFAOYSA-N
MW391.09 g/mol
LogP5.39
Rot. Bonds5

About 4-bromo-2,3-dichloro-N-[(2,4-dimethoxyphenyl)methyl]aniline

4-bromo-2,3-dichloro-N-[(2,4-dimethoxyphenyl)methyl]aniline (PubChem CID 107787753) has the molecular formula C15H14BrCl2NO2 and a molecular weight of 391.09 g/mol. Its IUPAC name is 4-bromo-2,3-dichloro-N-[(2,4-dimethoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-2,3-dichloro-N-[(2,4-dimethoxyphenyl)methyl]aniline
PubChem CID107787753
Molecular FormulaC15H14BrCl2NO2
Molecular Weight391.09 g/mol
Exact Mass388.96
IUPAC Name4-bromo-2,3-dichloro-N-[(2,4-dimethoxyphenyl)methyl]aniline
SMILESCOc1ccc(CNc2ccc(Br)c(Cl)c2Cl)c(OC)c1
InChIInChI=1S/C15H14BrCl2NO2/c1-20-10-4-3-9(13(7-10)21-2)8-19-12-6-5-11(16)14(17)15(12)18/h3-7,19H,8H2,1-2H3
InChIKeyPDEATSPQZOJUGJ-UHFFFAOYSA-N
XLogP5.39
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.09
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline
CID 39427088
2,5-dibromo-N-[(2,4-dimethoxyphenyl)methyl]aniline
CID 43736641
4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dichloroaniline
CID 107787860
2-bromo-N-[(2,4-dimethoxyphenyl)methyl]-5-fluoroaniline
CID 107633034
4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoroaniline
CID 43716456
5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-methoxyaniline
CID 61061133
4-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-2,3-dichloroaniline
CID 107788034
4-bromo-2-N-[(2,4-dimethoxyphenyl)methyl]benzene-1,2-diamine
CID 65342577
2-bromo-6-[(2,4-dimethoxyphenyl)methylamino]benzonitrile
CID 114881040
N-[(2,4-dimethoxyphenyl)methyl]-4-methoxyaniline
CID 11587152
N-[(4-chloro-2-methylphenyl)methyl]-2,4-dimethoxyaniline
CID 104853998
N-[(2,4-dimethoxyphenyl)methyl]-2,5-dimethylaniline
CID 775191

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3-dichloro-N-[(2,4-dimethoxyphenyl)methyl]aniline?
The IUPAC name of 4-bromo-2,3-dichloro-N-[(2,4-dimethoxyphenyl)methyl]aniline (CID 107787753) is 4-bromo-2,3-dichloro-N-[(2,4-dimethoxyphenyl)methyl]aniline.
What is the SMILES notation for 4-bromo-2,3-dichloro-N-[(2,4-dimethoxyphenyl)methyl]aniline?
The canonical SMILES for 4-bromo-2,3-dichloro-N-[(2,4-dimethoxyphenyl)methyl]aniline is COc1ccc(CNc2ccc(Br)c(Cl)c2Cl)c(OC)c1.
What is the InChIKey of 4-bromo-2,3-dichloro-N-[(2,4-dimethoxyphenyl)methyl]aniline?
The InChIKey is PDEATSPQZOJUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrCl2NO2/c1-20-10-4-3-9(13(7-10)21-2)8-19-12-6-5-11(16)14(17)15(12)18/h3-7,19H,8H2,1-2H3.
What are the key properties of 4-bromo-2,3-dichloro-N-[(2,4-dimethoxyphenyl)methyl]aniline?
4-bromo-2,3-dichloro-N-[(2,4-dimethoxyphenyl)methyl]aniline has a molecular weight of 391.09 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3-dichloro-N-[(2,4-dimethoxyphenyl)methyl]aniline is sourced from PubChem (CID 107787753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).