2,6-dimethylpyridine;3-[2-formyl-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidine-1-carbaldehyde;methanamine

C29H37N3O3 — CID 156815074

IUPAC2,6-dimethylpyridine;3-[2-formyl-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidine-1-carbaldehyde;methanamine
SMILESCC(C)c1ccccc1Oc1ccc(C2CCN(C=O)C2)c(C=O)c1.CN.Cc1cccc(C)n1
InChIInChI=1S/C21H23NO3.C7H9N.CH5N/c1-15(2)19-5-3-4-6-21(19)25-18-7-8-20(17(11-18)13-23)16-9-10-22(12-16)14-24;1-6-4-3-5-7(2)8-6;1-2/h3-8,11,13-16H,9-10,12H2,1-2H3;3-5H,1-2H3;2H2,1H3
InChIKeySQEWFKGCVAATTA-UHFFFAOYSA-N
MW475.63 g/mol
LogP5.63
Rot. Bonds6

About 2,6-dimethylpyridine;3-[2-formyl-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidine-1-carbaldehyde;methanamine

2,6-dimethylpyridine;3-[2-formyl-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidine-1-carbaldehyde;methanamine (PubChem CID 156815074) has the molecular formula C29H37N3O3 and a molecular weight of 475.63 g/mol. Its IUPAC name is 2,6-dimethylpyridine;3-[2-formyl-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidine-1-carbaldehyde;methanamine.

Molecular Properties

Compound Name2,6-dimethylpyridine;3-[2-formyl-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidine-1-carbaldehyde;methanamine
PubChem CID156815074
Molecular FormulaC29H37N3O3
Molecular Weight475.63 g/mol
Exact Mass475.28
IUPAC Name2,6-dimethylpyridine;3-[2-formyl-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidine-1-carbaldehyde;methanamine
SMILESCC(C)c1ccccc1Oc1ccc(C2CCN(C=O)C2)c(C=O)c1.CN.Cc1cccc(C)n1
InChIInChI=1S/C21H23NO3.C7H9N.CH5N/c1-15(2)19-5-3-4-6-21(19)25-18-7-8-20(17(11-18)13-23)16-9-10-22(12-16)14-24;1-6-4-3-5-7(2)8-6;1-2/h3-8,11,13-16H,9-10,12H2,1-2H3;3-5H,1-2H3;2H2,1H3
InChIKeySQEWFKGCVAATTA-UHFFFAOYSA-N
XLogP5.63
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.63
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylpyridine;3-[2-formyl-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidine-1-carbaldehyde;methanamine?
The IUPAC name of 2,6-dimethylpyridine;3-[2-formyl-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidine-1-carbaldehyde;methanamine (CID 156815074) is 2,6-dimethylpyridine;3-[2-formyl-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidine-1-carbaldehyde;methanamine.
What is the SMILES notation for 2,6-dimethylpyridine;3-[2-formyl-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidine-1-carbaldehyde;methanamine?
The canonical SMILES for 2,6-dimethylpyridine;3-[2-formyl-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidine-1-carbaldehyde;methanamine is CC(C)c1ccccc1Oc1ccc(C2CCN(C=O)C2)c(C=O)c1.CN.Cc1cccc(C)n1.
What is the InChIKey of 2,6-dimethylpyridine;3-[2-formyl-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidine-1-carbaldehyde;methanamine?
The InChIKey is SQEWFKGCVAATTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3.C7H9N.CH5N/c1-15(2)19-5-3-4-6-21(19)25-18-7-8-20(17(11-18)13-23)16-9-10-22(12-16)14-24;1-6-4-3-5-7(2)8-6;1-2/h3-8,11,13-16H,9-10,12H2,1-2H3;3-5H,1-2H3;2H2,1H3.
What are the key properties of 2,6-dimethylpyridine;3-[2-formyl-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidine-1-carbaldehyde;methanamine?
2,6-dimethylpyridine;3-[2-formyl-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidine-1-carbaldehyde;methanamine has a molecular weight of 475.63 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylpyridine;3-[2-formyl-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidine-1-carbaldehyde;methanamine is sourced from PubChem (CID 156815074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).