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

C20H23NO2 — CID 156814719

IUPAC3-[4-(2-ethylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidine-1-carbaldehyde
SMILESCCc1ccccc1-c1ccc(C2CCN(C=O)C2)c(CO)c1
InChIInChI=1S/C20H23NO2/c1-2-15-5-3-4-6-19(15)16-7-8-20(18(11-16)13-22)17-9-10-21(12-17)14-23/h3-8,11,14,17,22H,2,9-10,12-13H2,1H3
InChIKeyYRUQWFUYGKGMSH-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.35
Rot. Bonds5

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

3-[4-(2-ethylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidine-1-carbaldehyde (PubChem CID 156814719) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 3-[4-(2-ethylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name3-[4-(2-ethylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidine-1-carbaldehyde
PubChem CID156814719
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name3-[4-(2-ethylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidine-1-carbaldehyde
SMILESCCc1ccccc1-c1ccc(C2CCN(C=O)C2)c(CO)c1
InChIInChI=1S/C20H23NO2/c1-2-15-5-3-4-6-19(15)16-7-8-20(18(11-16)13-22)17-9-10-21(12-17)14-23/h3-8,11,14,17,22H,2,9-10,12-13H2,1H3
InChIKeyYRUQWFUYGKGMSH-UHFFFAOYSA-N
XLogP3.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-ethylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidine-1-carbaldehyde?
The IUPAC name of 3-[4-(2-ethylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidine-1-carbaldehyde (CID 156814719) is 3-[4-(2-ethylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidine-1-carbaldehyde.
What is the SMILES notation for 3-[4-(2-ethylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidine-1-carbaldehyde?
The canonical SMILES for 3-[4-(2-ethylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidine-1-carbaldehyde is CCc1ccccc1-c1ccc(C2CCN(C=O)C2)c(CO)c1.
What is the InChIKey of 3-[4-(2-ethylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidine-1-carbaldehyde?
The InChIKey is YRUQWFUYGKGMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c1-2-15-5-3-4-6-19(15)16-7-8-20(18(11-16)13-22)17-9-10-21(12-17)14-23/h3-8,11,14,17,22H,2,9-10,12-13H2,1H3.
What are the key properties of 3-[4-(2-ethylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidine-1-carbaldehyde?
3-[4-(2-ethylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidine-1-carbaldehyde has a molecular weight of 309.41 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-ethylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 156814719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).