3-[2-(aminomethyl)-2,5-dihydropyrrol-1-yl]benzaldehyde

C12H14N2O — CID 87957295

IUPAC3-[2-(aminomethyl)-2,5-dihydropyrrol-1-yl]benzaldehyde
SMILESNCC1C=CCN1c1cccc(C=O)c1
InChIInChI=1S/C12H14N2O/c13-8-12-5-2-6-14(12)11-4-1-3-10(7-11)9-15/h1-5,7,9,12H,6,8,13H2
InChIKeyGHQSZNZFNFHCJH-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.20
Rot. Bonds3

About 3-[2-(aminomethyl)-2,5-dihydropyrrol-1-yl]benzaldehyde

3-[2-(aminomethyl)-2,5-dihydropyrrol-1-yl]benzaldehyde (PubChem CID 87957295) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 3-[2-(aminomethyl)-2,5-dihydropyrrol-1-yl]benzaldehyde.

Molecular Properties

Compound Name3-[2-(aminomethyl)-2,5-dihydropyrrol-1-yl]benzaldehyde
PubChem CID87957295
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name3-[2-(aminomethyl)-2,5-dihydropyrrol-1-yl]benzaldehyde
SMILESNCC1C=CCN1c1cccc(C=O)c1
InChIInChI=1S/C12H14N2O/c13-8-12-5-2-6-14(12)11-4-1-3-10(7-11)9-15/h1-5,7,9,12H,6,8,13H2
InChIKeyGHQSZNZFNFHCJH-UHFFFAOYSA-N
XLogP1.20
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(aminomethyl)-2,5-dihydropyrrol-1-yl]benzaldehyde?
The IUPAC name of 3-[2-(aminomethyl)-2,5-dihydropyrrol-1-yl]benzaldehyde (CID 87957295) is 3-[2-(aminomethyl)-2,5-dihydropyrrol-1-yl]benzaldehyde.
What is the SMILES notation for 3-[2-(aminomethyl)-2,5-dihydropyrrol-1-yl]benzaldehyde?
The canonical SMILES for 3-[2-(aminomethyl)-2,5-dihydropyrrol-1-yl]benzaldehyde is NCC1C=CCN1c1cccc(C=O)c1.
What is the InChIKey of 3-[2-(aminomethyl)-2,5-dihydropyrrol-1-yl]benzaldehyde?
The InChIKey is GHQSZNZFNFHCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c13-8-12-5-2-6-14(12)11-4-1-3-10(7-11)9-15/h1-5,7,9,12H,6,8,13H2.
What are the key properties of 3-[2-(aminomethyl)-2,5-dihydropyrrol-1-yl]benzaldehyde?
3-[2-(aminomethyl)-2,5-dihydropyrrol-1-yl]benzaldehyde has a molecular weight of 202.26 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(aminomethyl)-2,5-dihydropyrrol-1-yl]benzaldehyde is sourced from PubChem (CID 87957295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).