4-methyl-2-phenylaniline;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate

C30H35N2O3+ — CID 118020827

IUPAC4-methyl-2-phenylaniline;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate
SMILESCC(=O)OC1C[N+]2(CC(=O)c3ccccc3)CCC1CC2.Cc1ccc(N)c(-c2ccccc2)c1
InChIInChI=1S/C17H22NO3.C13H13N/c1-13(19)21-17-12-18(9-7-15(17)8-10-18)11-16(20)14-5-3-2-4-6-14;1-10-7-8-13(14)12(9-10)11-5-3-2-4-6-11/h2-6,15,17H,7-12H2,1H3;2-9H,14H2,1H3/q+1;
InChIKeyGHGOVDFOVJJPRT-UHFFFAOYSA-N
MW471.62 g/mol
LogP5.29
Rot. Bonds5

About 4-methyl-2-phenylaniline;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate

4-methyl-2-phenylaniline;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate (PubChem CID 118020827) has the molecular formula C30H35N2O3+ and a molecular weight of 471.62 g/mol. Its IUPAC name is 4-methyl-2-phenylaniline;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate.

Molecular Properties

Compound Name4-methyl-2-phenylaniline;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate
PubChem CID118020827
Molecular FormulaC30H35N2O3+
Molecular Weight471.62 g/mol
Exact Mass471.26
IUPAC Name4-methyl-2-phenylaniline;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate
SMILESCC(=O)OC1C[N+]2(CC(=O)c3ccccc3)CCC1CC2.Cc1ccc(N)c(-c2ccccc2)c1
InChIInChI=1S/C17H22NO3.C13H13N/c1-13(19)21-17-12-18(9-7-15(17)8-10-18)11-16(20)14-5-3-2-4-6-14;1-10-7-8-13(14)12(9-10)11-5-3-2-4-6-11/h2-6,15,17H,7-12H2,1H3;2-9H,14H2,1H3/q+1;
InChIKeyGHGOVDFOVJJPRT-UHFFFAOYSA-N
XLogP5.29
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.62
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-phenylaniline;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate?
The IUPAC name of 4-methyl-2-phenylaniline;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate (CID 118020827) is 4-methyl-2-phenylaniline;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate.
What is the SMILES notation for 4-methyl-2-phenylaniline;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate?
The canonical SMILES for 4-methyl-2-phenylaniline;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate is CC(=O)OC1C[N+]2(CC(=O)c3ccccc3)CCC1CC2.Cc1ccc(N)c(-c2ccccc2)c1.
What is the InChIKey of 4-methyl-2-phenylaniline;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate?
The InChIKey is GHGOVDFOVJJPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22NO3.C13H13N/c1-13(19)21-17-12-18(9-7-15(17)8-10-18)11-16(20)14-5-3-2-4-6-14;1-10-7-8-13(14)12(9-10)11-5-3-2-4-6-11/h2-6,15,17H,7-12H2,1H3;2-9H,14H2,1H3/q+1;.
What are the key properties of 4-methyl-2-phenylaniline;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate?
4-methyl-2-phenylaniline;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate has a molecular weight of 471.62 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-phenylaniline;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate is sourced from PubChem (CID 118020827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).