3-(1-phenylethyl)azetidine-1-carbaldehyde

C12H15NO — CID 175161452

IUPAC3-(1-phenylethyl)azetidine-1-carbaldehyde
SMILESCC(c1ccccc1)C1CN(C=O)C1
InChIInChI=1S/C12H15NO/c1-10(11-5-3-2-4-6-11)12-7-13(8-12)9-14/h2-6,9-10,12H,7-8H2,1H3
InChIKeyJTJINWOPZPEMCR-UHFFFAOYSA-N
MW189.26 g/mol
LogP1.88
Rot. Bonds3

About 3-(1-phenylethyl)azetidine-1-carbaldehyde

3-(1-phenylethyl)azetidine-1-carbaldehyde (PubChem CID 175161452) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 3-(1-phenylethyl)azetidine-1-carbaldehyde.

Molecular Properties

Compound Name3-(1-phenylethyl)azetidine-1-carbaldehyde
PubChem CID175161452
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name3-(1-phenylethyl)azetidine-1-carbaldehyde
SMILESCC(c1ccccc1)C1CN(C=O)C1
InChIInChI=1S/C12H15NO/c1-10(11-5-3-2-4-6-11)12-7-13(8-12)9-14/h2-6,9-10,12H,7-8H2,1H3
InChIKeyJTJINWOPZPEMCR-UHFFFAOYSA-N
XLogP1.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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ethanol;3-(1-phenylethyl)azetidine
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Frequently Asked Questions

What is the IUPAC name of 3-(1-phenylethyl)azetidine-1-carbaldehyde?
The IUPAC name of 3-(1-phenylethyl)azetidine-1-carbaldehyde (CID 175161452) is 3-(1-phenylethyl)azetidine-1-carbaldehyde.
What is the SMILES notation for 3-(1-phenylethyl)azetidine-1-carbaldehyde?
The canonical SMILES for 3-(1-phenylethyl)azetidine-1-carbaldehyde is CC(c1ccccc1)C1CN(C=O)C1.
What is the InChIKey of 3-(1-phenylethyl)azetidine-1-carbaldehyde?
The InChIKey is JTJINWOPZPEMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-10(11-5-3-2-4-6-11)12-7-13(8-12)9-14/h2-6,9-10,12H,7-8H2,1H3.
What are the key properties of 3-(1-phenylethyl)azetidine-1-carbaldehyde?
3-(1-phenylethyl)azetidine-1-carbaldehyde has a molecular weight of 189.26 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylethyl)azetidine-1-carbaldehyde is sourced from PubChem (CID 175161452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).