2-(1-hydroxy-1-pyrrolidin-3-ylethyl)benzaldehyde

C13H17NO2 — CID 115031453

IUPAC2-(1-hydroxy-1-pyrrolidin-3-ylethyl)benzaldehyde
SMILESCC(O)(c1ccccc1C=O)C1CCNC1
InChIInChI=1S/C13H17NO2/c1-13(16,11-6-7-14-8-11)12-5-3-2-4-10(12)9-15/h2-5,9,11,14,16H,6-8H2,1H3
InChIKeyLVMQYBBMMJBSIS-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.32
Rot. Bonds3

About 2-(1-hydroxy-1-pyrrolidin-3-ylethyl)benzaldehyde

2-(1-hydroxy-1-pyrrolidin-3-ylethyl)benzaldehyde (PubChem CID 115031453) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-(1-hydroxy-1-pyrrolidin-3-ylethyl)benzaldehyde.

Molecular Properties

Compound Name2-(1-hydroxy-1-pyrrolidin-3-ylethyl)benzaldehyde
PubChem CID115031453
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-(1-hydroxy-1-pyrrolidin-3-ylethyl)benzaldehyde
SMILESCC(O)(c1ccccc1C=O)C1CCNC1
InChIInChI=1S/C13H17NO2/c1-13(16,11-6-7-14-8-11)12-5-3-2-4-10(12)9-15/h2-5,9,11,14,16H,6-8H2,1H3
InChIKeyLVMQYBBMMJBSIS-UHFFFAOYSA-N
XLogP1.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.32
H-Bond Donors ≤ 52
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 2-(1-hydroxy-1-pyrrolidin-3-ylethyl)benzaldehyde?
The IUPAC name of 2-(1-hydroxy-1-pyrrolidin-3-ylethyl)benzaldehyde (CID 115031453) is 2-(1-hydroxy-1-pyrrolidin-3-ylethyl)benzaldehyde.
What is the SMILES notation for 2-(1-hydroxy-1-pyrrolidin-3-ylethyl)benzaldehyde?
The canonical SMILES for 2-(1-hydroxy-1-pyrrolidin-3-ylethyl)benzaldehyde is CC(O)(c1ccccc1C=O)C1CCNC1.
What is the InChIKey of 2-(1-hydroxy-1-pyrrolidin-3-ylethyl)benzaldehyde?
The InChIKey is LVMQYBBMMJBSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-13(16,11-6-7-14-8-11)12-5-3-2-4-10(12)9-15/h2-5,9,11,14,16H,6-8H2,1H3.
What are the key properties of 2-(1-hydroxy-1-pyrrolidin-3-ylethyl)benzaldehyde?
2-(1-hydroxy-1-pyrrolidin-3-ylethyl)benzaldehyde has a molecular weight of 219.28 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-1-pyrrolidin-3-ylethyl)benzaldehyde is sourced from PubChem (CID 115031453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).