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

C13H10BrCl2NO — CID 43349955

IUPAC5-[(2-bromo-4-chlorophenoxy)methyl]-2-chloroaniline
SMILESNc1cc(COc2ccc(Cl)cc2Br)ccc1Cl
InChIInChI=1S/C13H10BrCl2NO/c14-10-6-9(15)2-4-13(10)18-7-8-1-3-11(16)12(17)5-8/h1-6H,7,17H2
InChIKeyHOWVDBMLPUBCBN-UHFFFAOYSA-N
MW347.04 g/mol
LogP4.92
Rot. Bonds3

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

5-[(2-bromo-4-chlorophenoxy)methyl]-2-chloroaniline (PubChem CID 43349955) has the molecular formula C13H10BrCl2NO and a molecular weight of 347.04 g/mol. Its IUPAC name is 5-[(2-bromo-4-chlorophenoxy)methyl]-2-chloroaniline.

Molecular Properties

Compound Name5-[(2-bromo-4-chlorophenoxy)methyl]-2-chloroaniline
PubChem CID43349955
Molecular FormulaC13H10BrCl2NO
Molecular Weight347.04 g/mol
Exact Mass344.93
IUPAC Name5-[(2-bromo-4-chlorophenoxy)methyl]-2-chloroaniline
SMILESNc1cc(COc2ccc(Cl)cc2Br)ccc1Cl
InChIInChI=1S/C13H10BrCl2NO/c14-10-6-9(15)2-4-13(10)18-7-8-1-3-11(16)12(17)5-8/h1-6H,7,17H2
InChIKeyHOWVDBMLPUBCBN-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-[(1-bromonaphthalen-2-yl)oxymethyl]-2-chloroaniline
CID 63460675
[4-[(3-amino-4-chlorophenyl)methoxy]-3-methoxyphenyl]methanol
CID 107742775
[3-bromo-4-[(4-chloro-3-fluorophenyl)methoxy]phenyl]methanamine
CID 107879157
[5-[(2-bromo-4-chlorophenoxy)methyl]-2-pyridinyl]hydrazine
CID 62246224
2-[4-[(2-bromo-4-chlorophenoxy)methyl]phenyl]acetohydrazide
CID 105351436
2-chloro-5-[(3-chloro-4-fluorophenoxy)methyl]aniline
CID 63880017
2-chloro-5-[(2-methoxyphenoxy)methyl]aniline
CID 43349947
2-chloro-5-[(2-methylphenoxy)methyl]aniline
CID 43349942
2-[3-bromo-4-[(4-chloro-3-fluorophenyl)methoxy]phenyl]ethanamine
CID 107885526
5-[(4-bromo-3,5-dimethylphenoxy)methyl]-2-chloroaniline
CID 107722857
4-[(2-bromo-4-chlorophenoxy)methyl]pyridine-2-carbothioamide
CID 63880550
1-[3-[(2-bromo-4-chlorophenoxy)methyl]phenyl]-N-methylmethanamine
CID 62459792

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-4-chlorophenoxy)methyl]-2-chloroaniline?
The IUPAC name of 5-[(2-bromo-4-chlorophenoxy)methyl]-2-chloroaniline (CID 43349955) is 5-[(2-bromo-4-chlorophenoxy)methyl]-2-chloroaniline.
What is the SMILES notation for 5-[(2-bromo-4-chlorophenoxy)methyl]-2-chloroaniline?
The canonical SMILES for 5-[(2-bromo-4-chlorophenoxy)methyl]-2-chloroaniline is Nc1cc(COc2ccc(Cl)cc2Br)ccc1Cl.
What is the InChIKey of 5-[(2-bromo-4-chlorophenoxy)methyl]-2-chloroaniline?
The InChIKey is HOWVDBMLPUBCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrCl2NO/c14-10-6-9(15)2-4-13(10)18-7-8-1-3-11(16)12(17)5-8/h1-6H,7,17H2.
What are the key properties of 5-[(2-bromo-4-chlorophenoxy)methyl]-2-chloroaniline?
5-[(2-bromo-4-chlorophenoxy)methyl]-2-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 5-[(2-bromo-4-chlorophenoxy)methyl]-2-chloroaniline is sourced from PubChem (CID 43349955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).