3-(ethyliminomethyl)-1-methyl-5-phenylpyrrol-2-ol

C14H16N2O — CID 135780343

IUPAC3-(ethyliminomethyl)-1-methyl-5-phenylpyrrol-2-ol
SMILESCC/N=C/c1cc(-c2ccccc2)n(C)c1O
InChIInChI=1S/C14H16N2O/c1-3-15-10-12-9-13(16(2)14(12)17)11-7-5-4-6-8-11/h4-10,17H,3H2,1-2H3/b15-10+
InChIKeyWQNFBABDRCFTLR-XNTDXEJSSA-N
MW228.29 g/mol
LogP2.84
Rot. Bonds3

About 3-(ethyliminomethyl)-1-methyl-5-phenylpyrrol-2-ol

3-(ethyliminomethyl)-1-methyl-5-phenylpyrrol-2-ol (PubChem CID 135780343) has the molecular formula C14H16N2O and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-(ethyliminomethyl)-1-methyl-5-phenylpyrrol-2-ol.

Molecular Properties

Compound Name3-(ethyliminomethyl)-1-methyl-5-phenylpyrrol-2-ol
PubChem CID135780343
Molecular FormulaC14H16N2O
Molecular Weight228.29 g/mol
Exact Mass228.13
IUPAC Name3-(ethyliminomethyl)-1-methyl-5-phenylpyrrol-2-ol
SMILESCC/N=C/c1cc(-c2ccccc2)n(C)c1O
InChIInChI=1S/C14H16N2O/c1-3-15-10-12-9-13(16(2)14(12)17)11-7-5-4-6-8-11/h4-10,17H,3H2,1-2H3/b15-10+
InChIKeyWQNFBABDRCFTLR-XNTDXEJSSA-N
XLogP2.84
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(ethyliminomethyl)-1-methyl-5-phenylpyrrol-2-ol?
The IUPAC name of 3-(ethyliminomethyl)-1-methyl-5-phenylpyrrol-2-ol (CID 135780343) is 3-(ethyliminomethyl)-1-methyl-5-phenylpyrrol-2-ol.
What is the SMILES notation for 3-(ethyliminomethyl)-1-methyl-5-phenylpyrrol-2-ol?
The canonical SMILES for 3-(ethyliminomethyl)-1-methyl-5-phenylpyrrol-2-ol is CC/N=C/c1cc(-c2ccccc2)n(C)c1O.
What is the InChIKey of 3-(ethyliminomethyl)-1-methyl-5-phenylpyrrol-2-ol?
The InChIKey is WQNFBABDRCFTLR-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H16N2O/c1-3-15-10-12-9-13(16(2)14(12)17)11-7-5-4-6-8-11/h4-10,17H,3H2,1-2H3/b15-10+.
What are the key properties of 3-(ethyliminomethyl)-1-methyl-5-phenylpyrrol-2-ol?
3-(ethyliminomethyl)-1-methyl-5-phenylpyrrol-2-ol has a molecular weight of 228.29 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethyliminomethyl)-1-methyl-5-phenylpyrrol-2-ol is sourced from PubChem (CID 135780343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).