3-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline

C13H10BrCl2NO — CID 63460309

IUPAC3-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline
SMILESNc1cccc(Br)c1COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H10BrCl2NO/c14-10-2-1-3-13(17)9(10)7-18-8-4-5-11(15)12(16)6-8/h1-6H,7,17H2
InChIKeyCYAYTMJHKKYJML-UHFFFAOYSA-N
MW347.04 g/mol
LogP4.92
Rot. Bonds3

About 3-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline

3-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline (PubChem CID 63460309) has the molecular formula C13H10BrCl2NO and a molecular weight of 347.04 g/mol. Its IUPAC name is 3-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline.

Molecular Properties

Compound Name3-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline
PubChem CID63460309
Molecular FormulaC13H10BrCl2NO
Molecular Weight347.04 g/mol
Exact Mass344.93
IUPAC Name3-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline
SMILESNc1cccc(Br)c1COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H10BrCl2NO/c14-10-2-1-3-13(17)9(10)7-18-8-4-5-11(15)12(16)6-8/h1-6H,7,17H2
InChIKeyCYAYTMJHKKYJML-UHFFFAOYSA-N
XLogP4.92
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.04
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-2-[(3,4-dichlorophenoxy)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-[(3,4-dichlorophenoxy)methyl]-3-fluoroaniline
CID 63331345
2-[(3-bromo-4-fluorophenoxy)methyl]-3-chloroaniline
CID 83233189
3-bromo-2-[(4-propan-2-ylphenoxy)methyl]aniline
CID 43168975
3-bromo-2-[(3-tert-butylphenoxy)methyl]aniline
CID 43351777
5-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline
CID 114380825
1-bromo-3-[(3,4-dichlorophenoxy)methyl]-2,4-difluorobenzene
CID 106269934
3-bromo-2-[(5-chloro-2,4-dimethylphenoxy)methyl]aniline
CID 121367437
2-[4-[(2-amino-6-bromophenyl)methoxy]phenyl]ethanol
CID 107708545
3-bromo-2-[(2-chloro-6-fluorophenoxy)methyl]aniline
CID 83050868
3-bromo-2-[(4-propylphenoxy)methyl]aniline
CID 63459217
2-chloro-5-[(3,4-dichlorophenoxy)methyl]aniline
CID 63460490
3-chloro-2-[(3-iodophenoxy)methyl]aniline
CID 63746124

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline?
The IUPAC name of 3-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline (CID 63460309) is 3-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline.
What is the SMILES notation for 3-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline?
The canonical SMILES for 3-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline is Nc1cccc(Br)c1COc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline?
The InChIKey is CYAYTMJHKKYJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrCl2NO/c14-10-2-1-3-13(17)9(10)7-18-8-4-5-11(15)12(16)6-8/h1-6H,7,17H2.
What are the key properties of 3-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline?
3-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline has a molecular weight of 347.04 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline is sourced from PubChem (CID 63460309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).