4-(2-bromo-4-methylphenoxy)-2-chloro-5-methylaniline

C14H13BrClNO — CID 113334445

IUPAC4-(2-bromo-4-methylphenoxy)-2-chloro-5-methylaniline
SMILESCc1ccc(Oc2cc(Cl)c(N)cc2C)c(Br)c1
InChIInChI=1S/C14H13BrClNO/c1-8-3-4-13(10(15)5-8)18-14-7-11(16)12(17)6-9(14)2/h3-7H,17H2,1-2H3
InChIKeyZYHLHXQGCJJWQZ-UHFFFAOYSA-N
MW326.62 g/mol
LogP5.09
Rot. Bonds2

About 4-(2-bromo-4-methylphenoxy)-2-chloro-5-methylaniline

4-(2-bromo-4-methylphenoxy)-2-chloro-5-methylaniline (PubChem CID 113334445) has the molecular formula C14H13BrClNO and a molecular weight of 326.62 g/mol. Its IUPAC name is 4-(2-bromo-4-methylphenoxy)-2-chloro-5-methylaniline.

Molecular Properties

Compound Name4-(2-bromo-4-methylphenoxy)-2-chloro-5-methylaniline
PubChem CID113334445
Molecular FormulaC14H13BrClNO
Molecular Weight326.62 g/mol
Exact Mass324.99
IUPAC Name4-(2-bromo-4-methylphenoxy)-2-chloro-5-methylaniline
SMILESCc1ccc(Oc2cc(Cl)c(N)cc2C)c(Br)c1
InChIInChI=1S/C14H13BrClNO/c1-8-3-4-13(10(15)5-8)18-14-7-11(16)12(17)6-9(14)2/h3-7H,17H2,1-2H3
InChIKeyZYHLHXQGCJJWQZ-UHFFFAOYSA-N
XLogP5.09
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.62
LogP ≤ 55.09
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

2-chloro-4-(2-chloro-4-methylphenoxy)-5-methylaniline
CID 115555326
2-(2-bromo-4-methylphenoxy)-4-chloroaniline
CID 113315875
2-(2-bromo-4-chlorophenoxy)-5-methylaniline
CID 43349571
2-(2-bromo-4-methylphenoxy)-5-iodoaniline
CID 66079971
2-(2-bromo-4-methylphenoxy)-4,5-dimethoxyaniline
CID 83008306
4-(2-bromo-4-methylphenoxy)-6-chloro-5-fluorobenzene-1,3-diamine
CID 103553690
2-chloro-4-(4-fluorophenoxy)-5-methylaniline
CID 115555224
2-chloro-5-methyl-4-(2-propan-2-ylphenoxy)aniline
CID 115555233
2-[4-(2-bromo-4-methylphenoxy)-3-methylphenyl]ethanamine
CID 63802463
2-chloro-4-(2,3-difluorophenoxy)-5-methylaniline
CID 113334465
[3-bromo-4-(2,4-dimethylphenoxy)phenyl]methanamine
CID 82797229
(1R)-1-[3-bromo-4-(2-chloro-4-methylphenoxy)phenyl]ethanamine
CID 78944434

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-methylphenoxy)-2-chloro-5-methylaniline?
The IUPAC name of 4-(2-bromo-4-methylphenoxy)-2-chloro-5-methylaniline (CID 113334445) is 4-(2-bromo-4-methylphenoxy)-2-chloro-5-methylaniline.
What is the SMILES notation for 4-(2-bromo-4-methylphenoxy)-2-chloro-5-methylaniline?
The canonical SMILES for 4-(2-bromo-4-methylphenoxy)-2-chloro-5-methylaniline is Cc1ccc(Oc2cc(Cl)c(N)cc2C)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4-methylphenoxy)-2-chloro-5-methylaniline?
The InChIKey is ZYHLHXQGCJJWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNO/c1-8-3-4-13(10(15)5-8)18-14-7-11(16)12(17)6-9(14)2/h3-7H,17H2,1-2H3.
What are the key properties of 4-(2-bromo-4-methylphenoxy)-2-chloro-5-methylaniline?
4-(2-bromo-4-methylphenoxy)-2-chloro-5-methylaniline has a molecular weight of 326.62 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-methylphenoxy)-2-chloro-5-methylaniline is sourced from PubChem (CID 113334445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).