3,6-dimethyl-2-(4-phenoxyphenyl)aniline

C20H19NO — CID 173271409

IUPAC3,6-dimethyl-2-(4-phenoxyphenyl)aniline
SMILESCc1ccc(C)c(-c2ccc(Oc3ccccc3)cc2)c1N
InChIInChI=1S/C20H19NO/c1-14-8-9-15(2)20(21)19(14)16-10-12-18(13-11-16)22-17-6-4-3-5-7-17/h3-13H,21H2,1-2H3
InChIKeyCUMNAXXOAGNFRB-UHFFFAOYSA-N
MW289.38 g/mol
LogP5.34
Rot. Bonds3

About 3,6-dimethyl-2-(4-phenoxyphenyl)aniline

3,6-dimethyl-2-(4-phenoxyphenyl)aniline (PubChem CID 173271409) has the molecular formula C20H19NO and a molecular weight of 289.38 g/mol. Its IUPAC name is 3,6-dimethyl-2-(4-phenoxyphenyl)aniline.

Molecular Properties

Compound Name3,6-dimethyl-2-(4-phenoxyphenyl)aniline
PubChem CID173271409
Molecular FormulaC20H19NO
Molecular Weight289.38 g/mol
Exact Mass289.15
IUPAC Name3,6-dimethyl-2-(4-phenoxyphenyl)aniline
SMILESCc1ccc(C)c(-c2ccc(Oc3ccccc3)cc2)c1N
InChIInChI=1S/C20H19NO/c1-14-8-9-15(2)20(21)19(14)16-10-12-18(13-11-16)22-17-6-4-3-5-7-17/h3-13H,21H2,1-2H3
InChIKeyCUMNAXXOAGNFRB-UHFFFAOYSA-N
XLogP5.34
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.38
LogP ≤ 55.34
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

2,6-dimethyl-4-phenoxyaniline
CID 12546819
4-[3-(4-aminophenoxy)phenoxy]aniline;toluene;hydrochloride
CID 70184053
ethane;1-methyl-4-(4-methylphenyl)benzene;phenoxybenzene
CID 142829586
4-phenoxyaniline
CID 158390066
2-methyl-5-phenoxybenzamide;hydrochloride
CID 174534962
2-fluoro-6-methyl-4-phenoxyaniline
CID 129220510
2-methyl-4-phenoxyphenol
CID 23089676
2-methyl-1-[2-methyl-4-(4-phenoxyphenyl)phenyl]sulfanyl-4-(4-phenoxyphenyl)benzene
CID 139532514
potassium phenoxybenzene
CID 19858586
iron;phenoxybenzene
CID 174434720
CID 159259752
CID 159259752
lithium;hydride;1-phenyl-4-(4-phenylphenoxy)benzene
CID 175041898

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-(4-phenoxyphenyl)aniline?
The IUPAC name of 3,6-dimethyl-2-(4-phenoxyphenyl)aniline (CID 173271409) is 3,6-dimethyl-2-(4-phenoxyphenyl)aniline.
What is the SMILES notation for 3,6-dimethyl-2-(4-phenoxyphenyl)aniline?
The canonical SMILES for 3,6-dimethyl-2-(4-phenoxyphenyl)aniline is Cc1ccc(C)c(-c2ccc(Oc3ccccc3)cc2)c1N.
What is the InChIKey of 3,6-dimethyl-2-(4-phenoxyphenyl)aniline?
The InChIKey is CUMNAXXOAGNFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO/c1-14-8-9-15(2)20(21)19(14)16-10-12-18(13-11-16)22-17-6-4-3-5-7-17/h3-13H,21H2,1-2H3.
What are the key properties of 3,6-dimethyl-2-(4-phenoxyphenyl)aniline?
3,6-dimethyl-2-(4-phenoxyphenyl)aniline has a molecular weight of 289.38 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-(4-phenoxyphenyl)aniline is sourced from PubChem (CID 173271409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).