3-(3-chlorophenoxy)-4-(2,4-dimethylazet-1-ium-1-yl)aniline

C17H16ClN2O+ — CID 123936350

IUPAC3-(3-chlorophenoxy)-4-(2,4-dimethylazet-1-ium-1-yl)aniline
SMILESCC1=CC(C)=[N+]1c1ccc(N)cc1Oc1cccc(Cl)c1
InChIInChI=1S/C17H16ClN2O/c1-11-8-12(2)20(11)16-7-6-14(19)10-17(16)21-15-5-3-4-13(18)9-15/h3-10H,19H2,1-2H3/q+1
InChIKeyLXIKTBLCHINEFH-UHFFFAOYSA-N
MW299.78 g/mol
LogP4.74
Rot. Bonds3

About 3-(3-chlorophenoxy)-4-(2,4-dimethylazet-1-ium-1-yl)aniline

3-(3-chlorophenoxy)-4-(2,4-dimethylazet-1-ium-1-yl)aniline (PubChem CID 123936350) has the molecular formula C17H16ClN2O+ and a molecular weight of 299.78 g/mol. Its IUPAC name is 3-(3-chlorophenoxy)-4-(2,4-dimethylazet-1-ium-1-yl)aniline.

Molecular Properties

Compound Name3-(3-chlorophenoxy)-4-(2,4-dimethylazet-1-ium-1-yl)aniline
PubChem CID123936350
Molecular FormulaC17H16ClN2O+
Molecular Weight299.78 g/mol
Exact Mass299.09
IUPAC Name3-(3-chlorophenoxy)-4-(2,4-dimethylazet-1-ium-1-yl)aniline
SMILESCC1=CC(C)=[N+]1c1ccc(N)cc1Oc1cccc(Cl)c1
InChIInChI=1S/C17H16ClN2O/c1-11-8-12(2)20(11)16-7-6-14(19)10-17(16)21-15-5-3-4-13(18)9-15/h3-10H,19H2,1-2H3/q+1
InChIKeyLXIKTBLCHINEFH-UHFFFAOYSA-N
XLogP4.74
TPSA38.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-amino-2-(3-chlorophenoxy)benzoate
CID 71517872
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4-(3-methylazet-1-ium-1-yl)-3-(3-methylphenoxy)aniline
CID 123676921
2-(3-chlorophenoxy)-4-fluoroaniline
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1-chloro-2-(3-chlorophenoxy)-4-methylbenzene
CID 170985153
3-(3-chlorophenoxy)-5-methoxyaniline
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4-(2-chlorophenyl)-3-(3-fluorophenoxy)aniline
CID 123431016
1,2,4-trichloro-5-(3-chlorophenoxy)benzene
CID 23274709
1-chloro-3-(3-methylphenoxy)benzene;ethane
CID 153343625
3-(3-chlorophenoxy)-4-(3-iminobutylideneamino)aniline
CID 123868846
3-[5-amino-2-(3-chlorophenyl)phenoxy]benzonitrile
CID 123782537
4-(3-chlorophenoxy)-1,2-dimethylbenzene
CID 70594513

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenoxy)-4-(2,4-dimethylazet-1-ium-1-yl)aniline?
The IUPAC name of 3-(3-chlorophenoxy)-4-(2,4-dimethylazet-1-ium-1-yl)aniline (CID 123936350) is 3-(3-chlorophenoxy)-4-(2,4-dimethylazet-1-ium-1-yl)aniline.
What is the SMILES notation for 3-(3-chlorophenoxy)-4-(2,4-dimethylazet-1-ium-1-yl)aniline?
The canonical SMILES for 3-(3-chlorophenoxy)-4-(2,4-dimethylazet-1-ium-1-yl)aniline is CC1=CC(C)=[N+]1c1ccc(N)cc1Oc1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenoxy)-4-(2,4-dimethylazet-1-ium-1-yl)aniline?
The InChIKey is LXIKTBLCHINEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN2O/c1-11-8-12(2)20(11)16-7-6-14(19)10-17(16)21-15-5-3-4-13(18)9-15/h3-10H,19H2,1-2H3/q+1.
What are the key properties of 3-(3-chlorophenoxy)-4-(2,4-dimethylazet-1-ium-1-yl)aniline?
3-(3-chlorophenoxy)-4-(2,4-dimethylazet-1-ium-1-yl)aniline has a molecular weight of 299.78 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenoxy)-4-(2,4-dimethylazet-1-ium-1-yl)aniline is sourced from PubChem (CID 123936350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).