2-[(5-bromo-2-methylphenoxy)methyl]-3-chloroaniline

C14H13BrClNO — CID 107283450

IUPAC2-[(5-bromo-2-methylphenoxy)methyl]-3-chloroaniline
SMILESCc1ccc(Br)cc1OCc1c(N)cccc1Cl
InChIInChI=1S/C14H13BrClNO/c1-9-5-6-10(15)7-14(9)18-8-11-12(16)3-2-4-13(11)17/h2-7H,8,17H2,1H3
InChIKeyLPIQWPIKGCNCDI-UHFFFAOYSA-N
MW326.62 g/mol
LogP4.57
Rot. Bonds3

About 2-[(5-bromo-2-methylphenoxy)methyl]-3-chloroaniline

2-[(5-bromo-2-methylphenoxy)methyl]-3-chloroaniline (PubChem CID 107283450) has the molecular formula C14H13BrClNO and a molecular weight of 326.62 g/mol. Its IUPAC name is 2-[(5-bromo-2-methylphenoxy)methyl]-3-chloroaniline.

Molecular Properties

Compound Name2-[(5-bromo-2-methylphenoxy)methyl]-3-chloroaniline
PubChem CID107283450
Molecular FormulaC14H13BrClNO
Molecular Weight326.62 g/mol
Exact Mass324.99
IUPAC Name2-[(5-bromo-2-methylphenoxy)methyl]-3-chloroaniline
SMILESCc1ccc(Br)cc1OCc1c(N)cccc1Cl
InChIInChI=1S/C14H13BrClNO/c1-9-5-6-10(15)7-14(9)18-8-11-12(16)3-2-4-13(11)17/h2-7H,8,17H2,1H3
InChIKeyLPIQWPIKGCNCDI-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'}

Analyze 2-[(5-bromo-2-methylphenoxy)methyl]-3-chloroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-2-[(5-chloro-2,4-dimethylphenoxy)methyl]aniline
CID 121367437
3-chloro-2-[(4-chloro-2,6-dimethylphenoxy)methyl]aniline
CID 63747302
3-bromo-2-[(5-fluoro-2-methylphenoxy)methyl]aniline
CID 102980462
2-[(2-bromo-4-fluorophenoxy)methyl]-3-chloroaniline
CID 63747303
4-bromo-2-[(3-chlorophenyl)methoxy]-1-methylbenzene
CID 107284184
2-[(5-bromo-2-methylphenoxy)methyl]-1,3,5-trimethylbenzene
CID 107284300
[3-[(5-bromo-2-methylphenoxy)methyl]phenyl]methanamine
CID 107283560
1-[(5-bromo-2-methylphenoxy)methyl]-2-chloro-3-fluorobenzene
CID 107284217
2-[(3-bromo-4-fluorophenoxy)methyl]-3-chloroaniline
CID 83233189
4-bromo-2-(2-chloroethoxy)-1-methylbenzene
CID 107283647
2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1,3-dichlorobenzene
CID 55222863
[5-[(5-bromo-2-methylphenoxy)methyl]-3-methylfuran-2-yl]methanamine
CID 107286140

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methylphenoxy)methyl]-3-chloroaniline?
The IUPAC name of 2-[(5-bromo-2-methylphenoxy)methyl]-3-chloroaniline (CID 107283450) is 2-[(5-bromo-2-methylphenoxy)methyl]-3-chloroaniline.
What is the SMILES notation for 2-[(5-bromo-2-methylphenoxy)methyl]-3-chloroaniline?
The canonical SMILES for 2-[(5-bromo-2-methylphenoxy)methyl]-3-chloroaniline is Cc1ccc(Br)cc1OCc1c(N)cccc1Cl.
What is the InChIKey of 2-[(5-bromo-2-methylphenoxy)methyl]-3-chloroaniline?
The InChIKey is LPIQWPIKGCNCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNO/c1-9-5-6-10(15)7-14(9)18-8-11-12(16)3-2-4-13(11)17/h2-7H,8,17H2,1H3.
What are the key properties of 2-[(5-bromo-2-methylphenoxy)methyl]-3-chloroaniline?
2-[(5-bromo-2-methylphenoxy)methyl]-3-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-[(5-bromo-2-methylphenoxy)methyl]-3-chloroaniline is sourced from PubChem (CID 107283450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).