1-[3-(3-amino-2-chlorophenoxy)-2,6-dimethylphenyl]ethanone;ethane

C18H22ClNO2 — CID 155747880

IUPAC1-[3-(3-amino-2-chlorophenoxy)-2,6-dimethylphenyl]ethanone;ethane
SMILESCC.CC(=O)c1c(C)ccc(Oc2cccc(N)c2Cl)c1C
InChIInChI=1S/C16H16ClNO2.C2H6/c1-9-7-8-13(10(2)15(9)11(3)19)20-14-6-4-5-12(18)16(14)17;1-2/h4-8H,18H2,1-3H3;1-2H3
InChIKeyWCIFIDVKMLFVEV-UHFFFAOYSA-N
MW319.83 g/mol
LogP5.56
Rot. Bonds3

About 1-[3-(3-amino-2-chlorophenoxy)-2,6-dimethylphenyl]ethanone;ethane

1-[3-(3-amino-2-chlorophenoxy)-2,6-dimethylphenyl]ethanone;ethane (PubChem CID 155747880) has the molecular formula C18H22ClNO2 and a molecular weight of 319.83 g/mol. Its IUPAC name is 1-[3-(3-amino-2-chlorophenoxy)-2,6-dimethylphenyl]ethanone;ethane.

Molecular Properties

Compound Name1-[3-(3-amino-2-chlorophenoxy)-2,6-dimethylphenyl]ethanone;ethane
PubChem CID155747880
Molecular FormulaC18H22ClNO2
Molecular Weight319.83 g/mol
Exact Mass319.13
IUPAC Name1-[3-(3-amino-2-chlorophenoxy)-2,6-dimethylphenyl]ethanone;ethane
SMILESCC.CC(=O)c1c(C)ccc(Oc2cccc(N)c2Cl)c1C
InChIInChI=1S/C16H16ClNO2.C2H6/c1-9-7-8-13(10(2)15(9)11(3)19)20-14-6-4-5-12(18)16(14)17;1-2/h4-8H,18H2,1-3H3;1-2H3
InChIKeyWCIFIDVKMLFVEV-UHFFFAOYSA-N
XLogP5.56
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.83
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3-Amino-2-fluorophenoxy)-2,6-dimethylphenyl]ethanone
CID 155443756
1-[3-(3-Amino-2,6-difluorophenoxy)-2,6-dimethylphenyl]ethanone
CID 155443757
1-[3-(3-Amino-2-chloro-5-fluorophenoxy)-2,6-dimethylphenyl]ethanone
CID 155443759
1-[3-(3-Amino-2-chloro-5,6-difluorophenoxy)-2,6-dimethylphenyl]ethanone
CID 155443762
1-[3-(3-Amino-2-fluoro-5-methylphenoxy)-2,6-dimethylphenyl]ethanone
CID 155443763
1-[3-(3-Amino-5-chloro-2-fluorophenoxy)-2,6-dimethylphenyl]ethanone
CID 155443765
1-[3-(3-Amino-2,5-difluorophenoxy)-2,6-dimethylphenyl]ethanone
CID 155443768
1-[3-(3-Amino-2,5,6-trifluorophenoxy)-2,6-dimethylphenyl]ethanone
CID 155443778
1-[3-(3-Amino-2-chloro-6-fluorophenoxy)-2,6-dimethylphenyl]ethanone
CID 155443779
1-[6-Amino-3-(3-amino-2-chloro-6-fluorophenoxy)-2-methylphenyl]ethanone
CID 155747816
1-[3-(3-Amino-2-chloro-6-fluorophenoxy)-2-methyl-6-(methylideneamino)phenyl]ethanone
CID 155747888
1-[3-(3-Amino-2-chloro-5-fluorophenoxy)-2-methyl-6-(methylideneamino)phenyl]ethanone
CID 155747831

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-amino-2-chlorophenoxy)-2,6-dimethylphenyl]ethanone;ethane?
The IUPAC name of 1-[3-(3-amino-2-chlorophenoxy)-2,6-dimethylphenyl]ethanone;ethane (CID 155747880) is 1-[3-(3-amino-2-chlorophenoxy)-2,6-dimethylphenyl]ethanone;ethane.
What is the SMILES notation for 1-[3-(3-amino-2-chlorophenoxy)-2,6-dimethylphenyl]ethanone;ethane?
The canonical SMILES for 1-[3-(3-amino-2-chlorophenoxy)-2,6-dimethylphenyl]ethanone;ethane is CC.CC(=O)c1c(C)ccc(Oc2cccc(N)c2Cl)c1C.
What is the InChIKey of 1-[3-(3-amino-2-chlorophenoxy)-2,6-dimethylphenyl]ethanone;ethane?
The InChIKey is WCIFIDVKMLFVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2.C2H6/c1-9-7-8-13(10(2)15(9)11(3)19)20-14-6-4-5-12(18)16(14)17;1-2/h4-8H,18H2,1-3H3;1-2H3.
What are the key properties of 1-[3-(3-amino-2-chlorophenoxy)-2,6-dimethylphenyl]ethanone;ethane?
1-[3-(3-amino-2-chlorophenoxy)-2,6-dimethylphenyl]ethanone;ethane has a molecular weight of 319.83 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-amino-2-chlorophenoxy)-2,6-dimethylphenyl]ethanone;ethane is sourced from PubChem (CID 155747880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).