3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidine-1-carbaldehyde

C21H25NO3 — CID 156814653

IUPAC3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidine-1-carbaldehyde
SMILESCC(C)c1ccccc1Oc1ccc(C2CCN(C=O)C2)c(CO)c1
InChIInChI=1S/C21H25NO3/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/h3-8,11,14-16,23H,9-10,12-13H2,1-2H3
InChIKeyBCXSEVRFHQMPOR-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.04
Rot. Bonds6

About 3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidine-1-carbaldehyde

3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidine-1-carbaldehyde (PubChem CID 156814653) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidine-1-carbaldehyde
PubChem CID156814653
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidine-1-carbaldehyde
SMILESCC(C)c1ccccc1Oc1ccc(C2CCN(C=O)C2)c(CO)c1
InChIInChI=1S/C21H25NO3/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/h3-8,11,14-16,23H,9-10,12-13H2,1-2H3
InChIKeyBCXSEVRFHQMPOR-UHFFFAOYSA-N
XLogP4.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
(3-chloro-1,2-dihydropyridin-2-yl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]methanone
CID 166683182
3-[4-(2-ethylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidine-1-carbaldehyde
CID 156814719
[2-[1-[(6-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl] formate
CID 175576193
[3-[2-methyl-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 156815282
2,6-dimethylpyridine;3-[4-(2-ethylphenoxy)-2-formylphenyl]pyrrolidine-1-carbaldehyde;methanamine
CID 156814634
[2-[1-[(3-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl] formate;hydrochloride
CID 175576212
5-(2-propan-2-ylphenoxy)-2-[1-(pyrazine-2-carbonyl)pyrrolidin-3-yl]benzamide
CID 156815667
2-[1-(1,2-dihydropyridine-2-carbonyl)pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)benzamide
CID 166683161
3-chloropyridine;5-(2-ethylphenoxy)-2-(1-formylpyrrolidin-3-yl)benzamide
CID 175576170
3-(2-benzylphenyl)pyrrolidine-1-carbaldehyde
CID 12804798
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidine-1-carbaldehyde?
The IUPAC name of 3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidine-1-carbaldehyde (CID 156814653) is 3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidine-1-carbaldehyde.
What is the SMILES notation for 3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidine-1-carbaldehyde?
The canonical SMILES for 3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidine-1-carbaldehyde is CC(C)c1ccccc1Oc1ccc(C2CCN(C=O)C2)c(CO)c1.
What is the InChIKey of 3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidine-1-carbaldehyde?
The InChIKey is BCXSEVRFHQMPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/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/h3-8,11,14-16,23H,9-10,12-13H2,1-2H3.
What are the key properties of 3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidine-1-carbaldehyde?
3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidine-1-carbaldehyde has a molecular weight of 339.44 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 156814653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).