3-(2-pyrrolidin-1-ylethoxy)benzaldehyde

C13H17NO2 — CID 10775244

IUPAC3-(2-pyrrolidin-1-ylethoxy)benzaldehyde
SMILESO=Cc1cccc(OCCN2CCCC2)c1
InChIInChI=1S/C13H17NO2/c15-11-12-4-3-5-13(10-12)16-9-8-14-6-1-2-7-14/h3-5,10-11H,1-2,6-9H2
InChIKeyNBHXDQSTKBOKNO-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.97
Rot. Bonds5

About 3-(2-pyrrolidin-1-ylethoxy)benzaldehyde

3-(2-pyrrolidin-1-ylethoxy)benzaldehyde (PubChem CID 10775244) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 3-(2-pyrrolidin-1-ylethoxy)benzaldehyde.

Molecular Properties

Compound Name3-(2-pyrrolidin-1-ylethoxy)benzaldehyde
PubChem CID10775244
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name3-(2-pyrrolidin-1-ylethoxy)benzaldehyde
SMILESO=Cc1cccc(OCCN2CCCC2)c1
InChIInChI=1S/C13H17NO2/c15-11-12-4-3-5-13(10-12)16-9-8-14-6-1-2-7-14/h3-5,10-11H,1-2,6-9H2
InChIKeyNBHXDQSTKBOKNO-UHFFFAOYSA-N
XLogP1.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.97
H-Bond Donors ≤ 50
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 3-(2-pyrrolidin-1-ylethoxy)benzaldehyde?
The IUPAC name of 3-(2-pyrrolidin-1-ylethoxy)benzaldehyde (CID 10775244) is 3-(2-pyrrolidin-1-ylethoxy)benzaldehyde.
What is the SMILES notation for 3-(2-pyrrolidin-1-ylethoxy)benzaldehyde?
The canonical SMILES for 3-(2-pyrrolidin-1-ylethoxy)benzaldehyde is O=Cc1cccc(OCCN2CCCC2)c1.
What is the InChIKey of 3-(2-pyrrolidin-1-ylethoxy)benzaldehyde?
The InChIKey is NBHXDQSTKBOKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c15-11-12-4-3-5-13(10-12)16-9-8-14-6-1-2-7-14/h3-5,10-11H,1-2,6-9H2.
What are the key properties of 3-(2-pyrrolidin-1-ylethoxy)benzaldehyde?
3-(2-pyrrolidin-1-ylethoxy)benzaldehyde has a molecular weight of 219.28 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyrrolidin-1-ylethoxy)benzaldehyde is sourced from PubChem (CID 10775244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).