2-phenylacetaldehyde;pyrrolidine

C12H17NO — CID 23356706

IUPAC2-phenylacetaldehyde;pyrrolidine
SMILESC1CCNC1.O=CCc1ccccc1
InChIInChI=1S/C8H8O.C4H9N/c9-7-6-8-4-2-1-3-5-8;1-2-4-5-3-1/h1-5,7H,6H2;5H,1-4H2
InChIKeyXDSLAJBNXZPYTF-UHFFFAOYSA-N
MW191.27 g/mol
LogP1.80
Rot. Bonds2

About 2-phenylacetaldehyde;pyrrolidine

2-phenylacetaldehyde;pyrrolidine (PubChem CID 23356706) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 2-phenylacetaldehyde;pyrrolidine.

Molecular Properties

Compound Name2-phenylacetaldehyde;pyrrolidine
PubChem CID23356706
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name2-phenylacetaldehyde;pyrrolidine
SMILESC1CCNC1.O=CCc1ccccc1
InChIInChI=1S/C8H8O.C4H9N/c9-7-6-8-4-2-1-3-5-8;1-2-4-5-3-1/h1-5,7H,6H2;5H,1-4H2
InChIKeyXDSLAJBNXZPYTF-UHFFFAOYSA-N
XLogP1.80
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 51.80
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 2-phenylacetaldehyde;pyrrolidine?
The IUPAC name of 2-phenylacetaldehyde;pyrrolidine (CID 23356706) is 2-phenylacetaldehyde;pyrrolidine.
What is the SMILES notation for 2-phenylacetaldehyde;pyrrolidine?
The canonical SMILES for 2-phenylacetaldehyde;pyrrolidine is C1CCNC1.O=CCc1ccccc1.
What is the InChIKey of 2-phenylacetaldehyde;pyrrolidine?
The InChIKey is XDSLAJBNXZPYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O.C4H9N/c9-7-6-8-4-2-1-3-5-8;1-2-4-5-3-1/h1-5,7H,6H2;5H,1-4H2.
What are the key properties of 2-phenylacetaldehyde;pyrrolidine?
2-phenylacetaldehyde;pyrrolidine has a molecular weight of 191.27 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylacetaldehyde;pyrrolidine is sourced from PubChem (CID 23356706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).