2-[(4-bromo-2-methylphenoxy)methyl]-4-chloroaniline

C14H13BrClNO — CID 79582431

IUPAC2-[(4-bromo-2-methylphenoxy)methyl]-4-chloroaniline
SMILESCc1cc(Br)ccc1OCc1cc(Cl)ccc1N
InChIInChI=1S/C14H13BrClNO/c1-9-6-11(15)2-5-14(9)18-8-10-7-12(16)3-4-13(10)17/h2-7H,8,17H2,1H3
InChIKeyCQADKTMDFLSBID-UHFFFAOYSA-N
MW326.62 g/mol
LogP4.57
Rot. Bonds3

About 2-[(4-bromo-2-methylphenoxy)methyl]-4-chloroaniline

2-[(4-bromo-2-methylphenoxy)methyl]-4-chloroaniline (PubChem CID 79582431) has the molecular formula C14H13BrClNO and a molecular weight of 326.62 g/mol. Its IUPAC name is 2-[(4-bromo-2-methylphenoxy)methyl]-4-chloroaniline.

Molecular Properties

Compound Name2-[(4-bromo-2-methylphenoxy)methyl]-4-chloroaniline
PubChem CID79582431
Molecular FormulaC14H13BrClNO
Molecular Weight326.62 g/mol
Exact Mass324.99
IUPAC Name2-[(4-bromo-2-methylphenoxy)methyl]-4-chloroaniline
SMILESCc1cc(Br)ccc1OCc1cc(Cl)ccc1N
InChIInChI=1S/C14H13BrClNO/c1-9-6-11(15)2-5-14(9)18-8-10-7-12(16)3-4-13(10)17/h2-7H,8,17H2,1H3
InChIKeyCQADKTMDFLSBID-UHFFFAOYSA-N
XLogP4.57
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.62
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-methylphenoxy)methyl]-4-chloroaniline?
The IUPAC name of 2-[(4-bromo-2-methylphenoxy)methyl]-4-chloroaniline (CID 79582431) is 2-[(4-bromo-2-methylphenoxy)methyl]-4-chloroaniline.
What is the SMILES notation for 2-[(4-bromo-2-methylphenoxy)methyl]-4-chloroaniline?
The canonical SMILES for 2-[(4-bromo-2-methylphenoxy)methyl]-4-chloroaniline is Cc1cc(Br)ccc1OCc1cc(Cl)ccc1N.
What is the InChIKey of 2-[(4-bromo-2-methylphenoxy)methyl]-4-chloroaniline?
The InChIKey is CQADKTMDFLSBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNO/c1-9-6-11(15)2-5-14(9)18-8-10-7-12(16)3-4-13(10)17/h2-7H,8,17H2,1H3.
What are the key properties of 2-[(4-bromo-2-methylphenoxy)methyl]-4-chloroaniline?
2-[(4-bromo-2-methylphenoxy)methyl]-4-chloroaniline has a molecular weight of 326.62 g/mol, XLogP of 4.57, 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-methylphenoxy)methyl]-4-chloroaniline is sourced from PubChem (CID 79582431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).