3-chloro-2-[(4-chloro-2,6-dimethylphenoxy)methyl]aniline

C15H15Cl2NO — CID 63747302

IUPAC3-chloro-2-[(4-chloro-2,6-dimethylphenoxy)methyl]aniline
SMILESCc1cc(Cl)cc(C)c1OCc1c(N)cccc1Cl
InChIInChI=1S/C15H15Cl2NO/c1-9-6-11(16)7-10(2)15(9)19-8-12-13(17)4-3-5-14(12)18/h3-7H,8,18H2,1-2H3
InChIKeyJXJRBAJEQMDQNM-UHFFFAOYSA-N
MW296.20 g/mol
LogP4.77
Rot. Bonds3

About 3-chloro-2-[(4-chloro-2,6-dimethylphenoxy)methyl]aniline

3-chloro-2-[(4-chloro-2,6-dimethylphenoxy)methyl]aniline (PubChem CID 63747302) has the molecular formula C15H15Cl2NO and a molecular weight of 296.20 g/mol. Its IUPAC name is 3-chloro-2-[(4-chloro-2,6-dimethylphenoxy)methyl]aniline.

Molecular Properties

Compound Name3-chloro-2-[(4-chloro-2,6-dimethylphenoxy)methyl]aniline
PubChem CID63747302
Molecular FormulaC15H15Cl2NO
Molecular Weight296.20 g/mol
Exact Mass295.05
IUPAC Name3-chloro-2-[(4-chloro-2,6-dimethylphenoxy)methyl]aniline
SMILESCc1cc(Cl)cc(C)c1OCc1c(N)cccc1Cl
InChIInChI=1S/C15H15Cl2NO/c1-9-6-11(16)7-10(2)15(9)19-8-12-13(17)4-3-5-14(12)18/h3-7H,8,18H2,1-2H3
InChIKeyJXJRBAJEQMDQNM-UHFFFAOYSA-N
XLogP4.77
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.20
LogP ≤ 54.77
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-[(5-bromo-2-methylphenoxy)methyl]-3-chloroaniline
CID 107283450
2-[(2,6-dichlorophenoxy)methyl]-3-fluoroaniline
CID 55200768
3-chloro-2-[(3-iodophenoxy)methyl]aniline
CID 63746124
4-[(2-chloro-6-fluorophenyl)methoxy]-3,5-dimethylbenzenecarbothioamide
CID 65472294
3-chloro-2-[(3-methylsulfonylphenoxy)methyl]aniline
CID 63746458
2-[(3-bromo-4-fluorophenoxy)methyl]-3-chloroaniline
CID 83233189
3-chloro-2-[(4-ethyl-2-methoxyphenoxy)methyl]aniline
CID 107663983
4-[(2-amino-6-methylphenyl)methoxy]-3-chlorophenol
CID 129110246
3-bromo-2-[(5-chloro-2,4-dimethylphenoxy)methyl]aniline
CID 121367437
5-bromo-1-(chloromethyl)-2-[(2,6-dichlorophenyl)methoxy]-3-methylbenzene
CID 115962273
2-[(2-bromo-4-fluorophenoxy)methyl]-3-chloroaniline
CID 63747303
5-chloro-2-[2-(4-chloro-2,6-dimethylphenoxy)ethoxy]-1,3-dimethylbenzene
CID 123242846

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(4-chloro-2,6-dimethylphenoxy)methyl]aniline?
The IUPAC name of 3-chloro-2-[(4-chloro-2,6-dimethylphenoxy)methyl]aniline (CID 63747302) is 3-chloro-2-[(4-chloro-2,6-dimethylphenoxy)methyl]aniline.
What is the SMILES notation for 3-chloro-2-[(4-chloro-2,6-dimethylphenoxy)methyl]aniline?
The canonical SMILES for 3-chloro-2-[(4-chloro-2,6-dimethylphenoxy)methyl]aniline is Cc1cc(Cl)cc(C)c1OCc1c(N)cccc1Cl.
What is the InChIKey of 3-chloro-2-[(4-chloro-2,6-dimethylphenoxy)methyl]aniline?
The InChIKey is JXJRBAJEQMDQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2NO/c1-9-6-11(16)7-10(2)15(9)19-8-12-13(17)4-3-5-14(12)18/h3-7H,8,18H2,1-2H3.
What are the key properties of 3-chloro-2-[(4-chloro-2,6-dimethylphenoxy)methyl]aniline?
3-chloro-2-[(4-chloro-2,6-dimethylphenoxy)methyl]aniline has a molecular weight of 296.20 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(4-chloro-2,6-dimethylphenoxy)methyl]aniline is sourced from PubChem (CID 63747302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).