2-[(4-bromo-2-chlorophenoxy)methyl]-5-chloroaniline

C13H10BrCl2NO — CID 63459720

IUPAC2-[(4-bromo-2-chlorophenoxy)methyl]-5-chloroaniline
SMILESNc1cc(Cl)ccc1COc1ccc(Br)cc1Cl
InChIInChI=1S/C13H10BrCl2NO/c14-9-2-4-13(11(16)5-9)18-7-8-1-3-10(15)6-12(8)17/h1-6H,7,17H2
InChIKeyBMMVHHRDDBTVQM-UHFFFAOYSA-N
MW347.04 g/mol
LogP4.92
Rot. Bonds3

About 2-[(4-bromo-2-chlorophenoxy)methyl]-5-chloroaniline

2-[(4-bromo-2-chlorophenoxy)methyl]-5-chloroaniline (PubChem CID 63459720) has the molecular formula C13H10BrCl2NO and a molecular weight of 347.04 g/mol. Its IUPAC name is 2-[(4-bromo-2-chlorophenoxy)methyl]-5-chloroaniline.

Molecular Properties

Compound Name2-[(4-bromo-2-chlorophenoxy)methyl]-5-chloroaniline
PubChem CID63459720
Molecular FormulaC13H10BrCl2NO
Molecular Weight347.04 g/mol
Exact Mass344.93
IUPAC Name2-[(4-bromo-2-chlorophenoxy)methyl]-5-chloroaniline
SMILESNc1cc(Cl)ccc1COc1ccc(Br)cc1Cl
InChIInChI=1S/C13H10BrCl2NO/c14-9-2-4-13(11(16)5-9)18-7-8-1-3-10(15)6-12(8)17/h1-6H,7,17H2
InChIKeyBMMVHHRDDBTVQM-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'}

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Related Compounds

5-bromo-2-[(2-chlorophenoxy)methyl]aniline
CID 114380727
3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]aniline
CID 60791838
5-bromo-2-[(2-chloro-5-methylphenoxy)methyl]aniline
CID 114380808
5-chloro-2-[(4-chloro-2-methylphenoxy)methyl]aniline
CID 62101754
[3-[(4-bromo-2-chlorophenoxy)methyl]-4-fluorophenyl]methanamine
CID 43531259
5-chloro-2-[(2,3-dichlorophenoxy)methyl]aniline
CID 55037402
2-[(4-bromo-2-methylphenoxy)methyl]-4-chloroaniline
CID 79582431
5-bromo-2-[(4-bromo-2-methylphenoxy)methyl]aniline
CID 114380845
1-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-2,4-dichlorobenzene
CID 28981500
2-[(5-bromo-2-fluorophenoxy)methyl]-5-fluoroaniline
CID 114671796
5-bromo-2-[(4-bromo-2-chlorophenyl)methoxy]-4-fluoroaniline
CID 103482999
5-bromo-2-[(3-chloro-2-fluorophenoxy)methyl]aniline
CID 114380891

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-chlorophenoxy)methyl]-5-chloroaniline?
The IUPAC name of 2-[(4-bromo-2-chlorophenoxy)methyl]-5-chloroaniline (CID 63459720) is 2-[(4-bromo-2-chlorophenoxy)methyl]-5-chloroaniline.
What is the SMILES notation for 2-[(4-bromo-2-chlorophenoxy)methyl]-5-chloroaniline?
The canonical SMILES for 2-[(4-bromo-2-chlorophenoxy)methyl]-5-chloroaniline is Nc1cc(Cl)ccc1COc1ccc(Br)cc1Cl.
What is the InChIKey of 2-[(4-bromo-2-chlorophenoxy)methyl]-5-chloroaniline?
The InChIKey is BMMVHHRDDBTVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrCl2NO/c14-9-2-4-13(11(16)5-9)18-7-8-1-3-10(15)6-12(8)17/h1-6H,7,17H2.
What are the key properties of 2-[(4-bromo-2-chlorophenoxy)methyl]-5-chloroaniline?
2-[(4-bromo-2-chlorophenoxy)methyl]-5-chloroaniline 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 2-[(4-bromo-2-chlorophenoxy)methyl]-5-chloroaniline is sourced from PubChem (CID 63459720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).