2,6-dimethylpyridine;3-[4-(2-ethylphenoxy)-2-formylphenyl]pyrrolidine-1-carbaldehyde;methanamine

C28H35N3O3 — CID 156814634

IUPAC2,6-dimethylpyridine;3-[4-(2-ethylphenoxy)-2-formylphenyl]pyrrolidine-1-carbaldehyde;methanamine
SMILESCCc1ccccc1Oc1ccc(C2CCN(C=O)C2)c(C=O)c1.CN.Cc1cccc(C)n1
InChIInChI=1S/C20H21NO3.C7H9N.CH5N/c1-2-15-5-3-4-6-20(15)24-18-7-8-19(17(11-18)13-22)16-9-10-21(12-16)14-23;1-6-4-3-5-7(2)8-6;1-2/h3-8,11,13-14,16H,2,9-10,12H2,1H3;3-5H,1-2H3;2H2,1H3
InChIKeyWQELLEHHNIZLJE-UHFFFAOYSA-N
MW461.61 g/mol
LogP5.07
Rot. Bonds6

About 2,6-dimethylpyridine;3-[4-(2-ethylphenoxy)-2-formylphenyl]pyrrolidine-1-carbaldehyde;methanamine

2,6-dimethylpyridine;3-[4-(2-ethylphenoxy)-2-formylphenyl]pyrrolidine-1-carbaldehyde;methanamine (PubChem CID 156814634) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is 2,6-dimethylpyridine;3-[4-(2-ethylphenoxy)-2-formylphenyl]pyrrolidine-1-carbaldehyde;methanamine.

Molecular Properties

Compound Name2,6-dimethylpyridine;3-[4-(2-ethylphenoxy)-2-formylphenyl]pyrrolidine-1-carbaldehyde;methanamine
PubChem CID156814634
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC Name2,6-dimethylpyridine;3-[4-(2-ethylphenoxy)-2-formylphenyl]pyrrolidine-1-carbaldehyde;methanamine
SMILESCCc1ccccc1Oc1ccc(C2CCN(C=O)C2)c(C=O)c1.CN.Cc1cccc(C)n1
InChIInChI=1S/C20H21NO3.C7H9N.CH5N/c1-2-15-5-3-4-6-20(15)24-18-7-8-19(17(11-18)13-22)16-9-10-21(12-16)14-23;1-6-4-3-5-7(2)8-6;1-2/h3-8,11,13-14,16H,2,9-10,12H2,1H3;3-5H,1-2H3;2H2,1H3
InChIKeyWQELLEHHNIZLJE-UHFFFAOYSA-N
XLogP5.07
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethylpyridine;3-[2-formyl-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidine-1-carbaldehyde;methanamine
CID 156815074
2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-(2-ethylphenoxy)benzaldehyde
CID 156814694
3-chloropyridine;5-(2-ethylphenoxy)-2-(1-formylpyrrolidin-3-yl)benzamide
CID 175576170
3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidine-1-carbaldehyde
CID 156814653
3-chloropyridine;3-(2-formyl-4-methoxyphenyl)pyrrolidine-1-carbaldehyde
CID 175576204
3-(2-formyl-4-hydroxyphenyl)pyrrolidine-1-carbaldehyde
CID 166683297
3-[4-(2-ethylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidine-1-carbaldehyde
CID 156814719
5-(2-ethylphenyl)-2-(1-formylpyrrolidin-3-yl)benzoic acid
CID 166683302
3-(2-benzylphenyl)pyrrolidine-1-carbaldehyde
CID 12804798
[3-[2-methyl-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 156815282
2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-hydroxybenzaldehyde;(3-chloro-2-pyridinyl)-[3-[2-(hydroxymethyl)-4-(2-methylphenoxy)phenyl]pyrrolidin-1-yl]methanone;(2-methylphenyl)boronic acid
CID 167695473
2-[1-(3-chloropyridine-2-carbonyl)pyrrolidin-3-yl]-5-phenoxybenzaldehyde
CID 166004287

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylpyridine;3-[4-(2-ethylphenoxy)-2-formylphenyl]pyrrolidine-1-carbaldehyde;methanamine?
The IUPAC name of 2,6-dimethylpyridine;3-[4-(2-ethylphenoxy)-2-formylphenyl]pyrrolidine-1-carbaldehyde;methanamine (CID 156814634) is 2,6-dimethylpyridine;3-[4-(2-ethylphenoxy)-2-formylphenyl]pyrrolidine-1-carbaldehyde;methanamine.
What is the SMILES notation for 2,6-dimethylpyridine;3-[4-(2-ethylphenoxy)-2-formylphenyl]pyrrolidine-1-carbaldehyde;methanamine?
The canonical SMILES for 2,6-dimethylpyridine;3-[4-(2-ethylphenoxy)-2-formylphenyl]pyrrolidine-1-carbaldehyde;methanamine is CCc1ccccc1Oc1ccc(C2CCN(C=O)C2)c(C=O)c1.CN.Cc1cccc(C)n1.
What is the InChIKey of 2,6-dimethylpyridine;3-[4-(2-ethylphenoxy)-2-formylphenyl]pyrrolidine-1-carbaldehyde;methanamine?
The InChIKey is WQELLEHHNIZLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3.C7H9N.CH5N/c1-2-15-5-3-4-6-20(15)24-18-7-8-19(17(11-18)13-22)16-9-10-21(12-16)14-23;1-6-4-3-5-7(2)8-6;1-2/h3-8,11,13-14,16H,2,9-10,12H2,1H3;3-5H,1-2H3;2H2,1H3.
What are the key properties of 2,6-dimethylpyridine;3-[4-(2-ethylphenoxy)-2-formylphenyl]pyrrolidine-1-carbaldehyde;methanamine?
2,6-dimethylpyridine;3-[4-(2-ethylphenoxy)-2-formylphenyl]pyrrolidine-1-carbaldehyde;methanamine has a molecular weight of 461.61 g/mol, XLogP of 5.07, 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-[4-(2-ethylphenoxy)-2-formylphenyl]pyrrolidine-1-carbaldehyde;methanamine is sourced from PubChem (CID 156814634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).