1-[3-(dimethylamino)propyl]pyrrole-2-carbaldehyde

C10H16N2O — CID 868404

IUPAC1-[3-(dimethylamino)propyl]pyrrole-2-carbaldehyde
SMILESCN(C)CCCn1cccc1C=O
InChIInChI=1S/C10H16N2O/c1-11(2)6-4-8-12-7-3-5-10(12)9-13/h3,5,7,9H,4,6,8H2,1-2H3
InChIKeyCXHRNLNKUUWZGS-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.25
Rot. Bonds5

About 1-[3-(dimethylamino)propyl]pyrrole-2-carbaldehyde

1-[3-(dimethylamino)propyl]pyrrole-2-carbaldehyde (PubChem CID 868404) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]pyrrole-2-carbaldehyde
PubChem CID868404
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name1-[3-(dimethylamino)propyl]pyrrole-2-carbaldehyde
SMILESCN(C)CCCn1cccc1C=O
InChIInChI=1S/C10H16N2O/c1-11(2)6-4-8-12-7-3-5-10(12)9-13/h3,5,7,9H,4,6,8H2,1-2H3
InChIKeyCXHRNLNKUUWZGS-UHFFFAOYSA-N
XLogP1.25
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]pyrrole-2-carbaldehyde?
The IUPAC name of 1-[3-(dimethylamino)propyl]pyrrole-2-carbaldehyde (CID 868404) is 1-[3-(dimethylamino)propyl]pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]pyrrole-2-carbaldehyde?
The canonical SMILES for 1-[3-(dimethylamino)propyl]pyrrole-2-carbaldehyde is CN(C)CCCn1cccc1C=O.
What is the InChIKey of 1-[3-(dimethylamino)propyl]pyrrole-2-carbaldehyde?
The InChIKey is CXHRNLNKUUWZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-11(2)6-4-8-12-7-3-5-10(12)9-13/h3,5,7,9H,4,6,8H2,1-2H3.
What are the key properties of 1-[3-(dimethylamino)propyl]pyrrole-2-carbaldehyde?
1-[3-(dimethylamino)propyl]pyrrole-2-carbaldehyde has a molecular weight of 180.25 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]pyrrole-2-carbaldehyde is sourced from PubChem (CID 868404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).