4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbenzaldehyde

C14H19NO2 — CID 112626083

IUPAC4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbenzaldehyde
SMILESCc1cc(N2CCC(C(C)O)C2)ccc1C=O
InChIInChI=1S/C14H19NO2/c1-10-7-14(4-3-13(10)9-16)15-6-5-12(8-15)11(2)17/h3-4,7,9,11-12,17H,5-6,8H2,1-2H3
InChIKeyFXPVEMGVZZGYOB-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.01
Rot. Bonds3

About 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbenzaldehyde

4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbenzaldehyde (PubChem CID 112626083) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbenzaldehyde.

Molecular Properties

Compound Name4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbenzaldehyde
PubChem CID112626083
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbenzaldehyde
SMILESCc1cc(N2CCC(C(C)O)C2)ccc1C=O
InChIInChI=1S/C14H19NO2/c1-10-7-14(4-3-13(10)9-16)15-6-5-12(8-15)11(2)17/h3-4,7,9,11-12,17H,5-6,8H2,1-2H3
InChIKeyFXPVEMGVZZGYOB-UHFFFAOYSA-N
XLogP2.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbenzaldehyde?
The IUPAC name of 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbenzaldehyde (CID 112626083) is 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbenzaldehyde.
What is the SMILES notation for 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbenzaldehyde?
The canonical SMILES for 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbenzaldehyde is Cc1cc(N2CCC(C(C)O)C2)ccc1C=O.
What is the InChIKey of 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbenzaldehyde?
The InChIKey is FXPVEMGVZZGYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-10-7-14(4-3-13(10)9-16)15-6-5-12(8-15)11(2)17/h3-4,7,9,11-12,17H,5-6,8H2,1-2H3.
What are the key properties of 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbenzaldehyde?
4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbenzaldehyde has a molecular weight of 233.31 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbenzaldehyde is sourced from PubChem (CID 112626083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).