4-(3-methylazet-1-ium-1-yl)-3-(3-methylphenoxy)aniline

C17H17N2O+ — CID 123676921

IUPAC4-(3-methylazet-1-ium-1-yl)-3-(3-methylphenoxy)aniline
SMILESCC1=C[N+](c2ccc(N)cc2Oc2cccc(C)c2)=C1
InChIInChI=1S/C17H17N2O/c1-12-4-3-5-15(8-12)20-17-9-14(18)6-7-16(17)19-10-13(2)11-19/h3-11H,18H2,1-2H3/q+1
InChIKeyAQDVNSPFLMSFTD-UHFFFAOYSA-N
MW265.34 g/mol
LogP4.00
Rot. Bonds3

About 4-(3-methylazet-1-ium-1-yl)-3-(3-methylphenoxy)aniline

4-(3-methylazet-1-ium-1-yl)-3-(3-methylphenoxy)aniline (PubChem CID 123676921) has the molecular formula C17H17N2O+ and a molecular weight of 265.34 g/mol. Its IUPAC name is 4-(3-methylazet-1-ium-1-yl)-3-(3-methylphenoxy)aniline.

Molecular Properties

Compound Name4-(3-methylazet-1-ium-1-yl)-3-(3-methylphenoxy)aniline
PubChem CID123676921
Molecular FormulaC17H17N2O+
Molecular Weight265.34 g/mol
Exact Mass265.13
IUPAC Name4-(3-methylazet-1-ium-1-yl)-3-(3-methylphenoxy)aniline
SMILESCC1=C[N+](c2ccc(N)cc2Oc2cccc(C)c2)=C1
InChIInChI=1S/C17H17N2O/c1-12-4-3-5-15(8-12)20-17-9-14(18)6-7-16(17)19-10-13(2)11-19/h3-11H,18H2,1-2H3/q+1
InChIKeyAQDVNSPFLMSFTD-UHFFFAOYSA-N
XLogP4.00
TPSA38.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 54.00
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

3-(3,5-difluorophenoxy)-4-(3-methylazet-1-ium-1-yl)aniline
CID 123715802
4-(2-methylazet-1-ium-1-yl)-3-(3-methylphenoxy)aniline
CID 123248468
5-amino-2-(3-methylphenoxy)benzoic acid
CID 54887826
4-methyl-2-(3-methylphenoxy)aniline
CID 26189584
3-methylaniline;1-methyl-3-phenoxybenzene
CID 144834027
2,4-bis(3-methylphenoxy)aniline
CID 34173748
3-(3-chlorophenoxy)-4-(2,4-dimethylazet-1-ium-1-yl)aniline
CID 123936350
4-fluoro-2-(3-methylphenoxy)aniline
CID 62377841
4-(3-methylphenoxy)benzene-1,2-diamine
CID 10488820
2-(3-methylphenoxy)phenol
CID 22051950
ethyl 5-amino-2-(3-methylphenoxy)benzoate
CID 61305399
1,2,3-tris(3-methylphenoxy)benzene
CID 139940681

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylazet-1-ium-1-yl)-3-(3-methylphenoxy)aniline?
The IUPAC name of 4-(3-methylazet-1-ium-1-yl)-3-(3-methylphenoxy)aniline (CID 123676921) is 4-(3-methylazet-1-ium-1-yl)-3-(3-methylphenoxy)aniline.
What is the SMILES notation for 4-(3-methylazet-1-ium-1-yl)-3-(3-methylphenoxy)aniline?
The canonical SMILES for 4-(3-methylazet-1-ium-1-yl)-3-(3-methylphenoxy)aniline is CC1=C[N+](c2ccc(N)cc2Oc2cccc(C)c2)=C1.
What is the InChIKey of 4-(3-methylazet-1-ium-1-yl)-3-(3-methylphenoxy)aniline?
The InChIKey is AQDVNSPFLMSFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N2O/c1-12-4-3-5-15(8-12)20-17-9-14(18)6-7-16(17)19-10-13(2)11-19/h3-11H,18H2,1-2H3/q+1.
What are the key properties of 4-(3-methylazet-1-ium-1-yl)-3-(3-methylphenoxy)aniline?
4-(3-methylazet-1-ium-1-yl)-3-(3-methylphenoxy)aniline has a molecular weight of 265.34 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylazet-1-ium-1-yl)-3-(3-methylphenoxy)aniline is sourced from PubChem (CID 123676921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).