1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrole-3-carbaldehyde

C17H22N2O — CID 2899008

IUPAC1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCCN(CC)c1ccc(-n2c(C)cc(C=O)c2C)cc1
InChIInChI=1S/C17H22N2O/c1-5-18(6-2)16-7-9-17(10-8-16)19-13(3)11-15(12-20)14(19)4/h7-12H,5-6H2,1-4H3
InChIKeyNCCDUMYZCJREKV-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.75
Rot. Bonds5

About 1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrole-3-carbaldehyde

1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrole-3-carbaldehyde (PubChem CID 2899008) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrole-3-carbaldehyde
PubChem CID2899008
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCCN(CC)c1ccc(-n2c(C)cc(C=O)c2C)cc1
InChIInChI=1S/C17H22N2O/c1-5-18(6-2)16-7-9-17(10-8-16)19-13(3)11-15(12-20)14(19)4/h7-12H,5-6H2,1-4H3
InChIKeyNCCDUMYZCJREKV-UHFFFAOYSA-N
XLogP3.75
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrole-3-carbaldehyde?
The IUPAC name of 1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrole-3-carbaldehyde (CID 2899008) is 1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrole-3-carbaldehyde.
What is the SMILES notation for 1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrole-3-carbaldehyde?
The canonical SMILES for 1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrole-3-carbaldehyde is CCN(CC)c1ccc(-n2c(C)cc(C=O)c2C)cc1.
What is the InChIKey of 1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrole-3-carbaldehyde?
The InChIKey is NCCDUMYZCJREKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-5-18(6-2)16-7-9-17(10-8-16)19-13(3)11-15(12-20)14(19)4/h7-12H,5-6H2,1-4H3.
What are the key properties of 1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrole-3-carbaldehyde?
1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrole-3-carbaldehyde has a molecular weight of 270.38 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrole-3-carbaldehyde is sourced from PubChem (CID 2899008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).