4-[(2-bromo-4,6-dichlorophenoxy)methyl]aniline

C13H10BrCl2NO — CID 22688171

IUPAC4-[(2-bromo-4,6-dichlorophenoxy)methyl]aniline
SMILESNc1ccc(COc2c(Cl)cc(Cl)cc2Br)cc1
InChIInChI=1S/C13H10BrCl2NO/c14-11-5-9(15)6-12(16)13(11)18-7-8-1-3-10(17)4-2-8/h1-6H,7,17H2
InChIKeyKUBDCHSGNUJWDC-UHFFFAOYSA-N
MW347.04 g/mol
LogP4.92
Rot. Bonds3

About 4-[(2-bromo-4,6-dichlorophenoxy)methyl]aniline

4-[(2-bromo-4,6-dichlorophenoxy)methyl]aniline (PubChem CID 22688171) has the molecular formula C13H10BrCl2NO and a molecular weight of 347.04 g/mol. Its IUPAC name is 4-[(2-bromo-4,6-dichlorophenoxy)methyl]aniline.

Molecular Properties

Compound Name4-[(2-bromo-4,6-dichlorophenoxy)methyl]aniline
PubChem CID22688171
Molecular FormulaC13H10BrCl2NO
Molecular Weight347.04 g/mol
Exact Mass344.93
IUPAC Name4-[(2-bromo-4,6-dichlorophenoxy)methyl]aniline
SMILESNc1ccc(COc2c(Cl)cc(Cl)cc2Br)cc1
InChIInChI=1S/C13H10BrCl2NO/c14-11-5-9(15)6-12(16)13(11)18-7-8-1-3-10(17)4-2-8/h1-6H,7,17H2
InChIKeyKUBDCHSGNUJWDC-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': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[4-[(2,4,6-trichlorophenoxy)methyl]phenyl]methanamine
CID 22688679
2-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]ethanamine
CID 107739438
3-bromo-5-chloro-2-[[4-(trifluoromethyl)phenyl]methoxy]aniline
CID 63404252
3,5-dibromo-4-[(4-ethylphenyl)methoxy]aniline
CID 63404203
[2-[(4-aminophenyl)methoxy]-3,5-dibromophenyl]methanol
CID 132591522
3-bromo-5-chloro-2-[(3,4-dimethoxyphenyl)methoxy]aniline
CID 43379169
2-(2-bromo-4,6-dichlorophenoxy)acetamide
CID 17096616
3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]benzaldehyde
CID 21211233
3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorobenzoyl chloride
CID 91685943
5-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]-1,3,4-oxadiazol-2-amine
CID 91686193
3-bromo-5-chloro-2-[(3-methylphenyl)methoxy]aniline
CID 43379204
3-bromo-2-[(4-chloro-3-fluorophenyl)methoxy]-5-fluoroaniline
CID 107877984

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4,6-dichlorophenoxy)methyl]aniline?
The IUPAC name of 4-[(2-bromo-4,6-dichlorophenoxy)methyl]aniline (CID 22688171) is 4-[(2-bromo-4,6-dichlorophenoxy)methyl]aniline.
What is the SMILES notation for 4-[(2-bromo-4,6-dichlorophenoxy)methyl]aniline?
The canonical SMILES for 4-[(2-bromo-4,6-dichlorophenoxy)methyl]aniline is Nc1ccc(COc2c(Cl)cc(Cl)cc2Br)cc1.
What is the InChIKey of 4-[(2-bromo-4,6-dichlorophenoxy)methyl]aniline?
The InChIKey is KUBDCHSGNUJWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrCl2NO/c14-11-5-9(15)6-12(16)13(11)18-7-8-1-3-10(17)4-2-8/h1-6H,7,17H2.
What are the key properties of 4-[(2-bromo-4,6-dichlorophenoxy)methyl]aniline?
4-[(2-bromo-4,6-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 4-[(2-bromo-4,6-dichlorophenoxy)methyl]aniline is sourced from PubChem (CID 22688171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).