5-(hydroxymethyl)-1-(1-phenylethyl)pyrrole-2-carbaldehyde

C14H15NO2 — CID 21120718

IUPAC5-(hydroxymethyl)-1-(1-phenylethyl)pyrrole-2-carbaldehyde
SMILESCC(c1ccccc1)n1c(C=O)ccc1CO
InChIInChI=1S/C14H15NO2/c1-11(12-5-3-2-4-6-12)15-13(9-16)7-8-14(15)10-17/h2-9,11,17H,10H2,1H3
InChIKeyBZXWAENRQIWPDL-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.40
Rot. Bonds4

About 5-(hydroxymethyl)-1-(1-phenylethyl)pyrrole-2-carbaldehyde

5-(hydroxymethyl)-1-(1-phenylethyl)pyrrole-2-carbaldehyde (PubChem CID 21120718) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 5-(hydroxymethyl)-1-(1-phenylethyl)pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-(hydroxymethyl)-1-(1-phenylethyl)pyrrole-2-carbaldehyde
PubChem CID21120718
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name5-(hydroxymethyl)-1-(1-phenylethyl)pyrrole-2-carbaldehyde
SMILESCC(c1ccccc1)n1c(C=O)ccc1CO
InChIInChI=1S/C14H15NO2/c1-11(12-5-3-2-4-6-12)15-13(9-16)7-8-14(15)10-17/h2-9,11,17H,10H2,1H3
InChIKeyBZXWAENRQIWPDL-UHFFFAOYSA-N
XLogP2.40
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_N(1)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-phenylethyl]pyrrole-2-carbaldehyde
CID 40800229
1-[(2R)-butan-2-yl]-5-(2-phenylethyl)pyrrole-2-carbaldehyde
CID 100793384
1-[(2R)-butan-2-yl]-5-propylpyrrole-2-carbaldehyde
CID 100793040
methyl (2S)-2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate
CID 162910125
1-[(2R)-butan-2-yl]-5-butylpyrrole-2-carbaldehyde
CID 100793138
6-[(1S)-1-phenylethyl]benzo[d][2]benzazepine-5,7-dione
CID 12914074
2,6-bis[(1S)-1-phenylethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 1226046
5-ethyl-1-(1-phenylethyl)imidazolidine-2,4-dione
CID 150985688
4,5-dihydroxy-3-(1-phenylethyl)-1H-imidazol-2-one
CID 91177320
9-(1-phenylethyl)carbazole
CID 154375313
5-(2-hydroxyethyl)-1-methylpyrrole-2-carbaldehyde
CID 169092984
4-(hydroxymethyl)-1-[(1R)-1-phenylethyl]imidazolidin-2-one
CID 66713277

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-1-(1-phenylethyl)pyrrole-2-carbaldehyde?
The IUPAC name of 5-(hydroxymethyl)-1-(1-phenylethyl)pyrrole-2-carbaldehyde (CID 21120718) is 5-(hydroxymethyl)-1-(1-phenylethyl)pyrrole-2-carbaldehyde.
What is the SMILES notation for 5-(hydroxymethyl)-1-(1-phenylethyl)pyrrole-2-carbaldehyde?
The canonical SMILES for 5-(hydroxymethyl)-1-(1-phenylethyl)pyrrole-2-carbaldehyde is CC(c1ccccc1)n1c(C=O)ccc1CO.
What is the InChIKey of 5-(hydroxymethyl)-1-(1-phenylethyl)pyrrole-2-carbaldehyde?
The InChIKey is BZXWAENRQIWPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-11(12-5-3-2-4-6-12)15-13(9-16)7-8-14(15)10-17/h2-9,11,17H,10H2,1H3.
What are the key properties of 5-(hydroxymethyl)-1-(1-phenylethyl)pyrrole-2-carbaldehyde?
5-(hydroxymethyl)-1-(1-phenylethyl)pyrrole-2-carbaldehyde has a molecular weight of 229.28 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-1-(1-phenylethyl)pyrrole-2-carbaldehyde is sourced from PubChem (CID 21120718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).