4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carbaldehyde

C13H22N2O — CID 559829

IUPAC4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carbaldehyde
SMILESCCN(CC)CCc1c(C)[nH]c(C=O)c1C
InChIInChI=1S/C13H22N2O/c1-5-15(6-2)8-7-12-10(3)13(9-16)14-11(12)4/h9,14H,5-8H2,1-4H3
InChIKeyIOOVBPORPKMXNC-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.33
Rot. Bonds6

About 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carbaldehyde

4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carbaldehyde (PubChem CID 559829) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carbaldehyde
PubChem CID559829
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carbaldehyde
SMILESCCN(CC)CCc1c(C)[nH]c(C=O)c1C
InChIInChI=1S/C13H22N2O/c1-5-15(6-2)8-7-12-10(3)13(9-16)14-11(12)4/h9,14H,5-8H2,1-4H3
InChIKeyIOOVBPORPKMXNC-UHFFFAOYSA-N
XLogP2.33
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.33
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 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carbaldehyde (CID 559829) is 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carbaldehyde is CCN(CC)CCc1c(C)[nH]c(C=O)c1C.
What is the InChIKey of 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carbaldehyde?
The InChIKey is IOOVBPORPKMXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-5-15(6-2)8-7-12-10(3)13(9-16)14-11(12)4/h9,14H,5-8H2,1-4H3.
What are the key properties of 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carbaldehyde?
4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carbaldehyde has a molecular weight of 222.33 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 559829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).