3-(anilinomethyl)-4,5-dimethylfuran-2-carbaldehyde

C14H15NO2 — CID 87818417

IUPAC3-(anilinomethyl)-4,5-dimethylfuran-2-carbaldehyde
SMILESCc1oc(C=O)c(CNc2ccccc2)c1C
InChIInChI=1S/C14H15NO2/c1-10-11(2)17-14(9-16)13(10)8-15-12-6-4-3-5-7-12/h3-7,9,15H,8H2,1-2H3
InChIKeyLSPQLFZLHJGIPH-UHFFFAOYSA-N
MW229.28 g/mol
LogP3.32
Rot. Bonds4

About 3-(anilinomethyl)-4,5-dimethylfuran-2-carbaldehyde

3-(anilinomethyl)-4,5-dimethylfuran-2-carbaldehyde (PubChem CID 87818417) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-(anilinomethyl)-4,5-dimethylfuran-2-carbaldehyde.

Molecular Properties

Compound Name3-(anilinomethyl)-4,5-dimethylfuran-2-carbaldehyde
PubChem CID87818417
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name3-(anilinomethyl)-4,5-dimethylfuran-2-carbaldehyde
SMILESCc1oc(C=O)c(CNc2ccccc2)c1C
InChIInChI=1S/C14H15NO2/c1-10-11(2)17-14(9-16)13(10)8-15-12-6-4-3-5-7-12/h3-7,9,15H,8H2,1-2H3
InChIKeyLSPQLFZLHJGIPH-UHFFFAOYSA-N
XLogP3.32
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 53.32
H-Bond Donors ≤ 51
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 3-(anilinomethyl)-4,5-dimethylfuran-2-carbaldehyde?
The IUPAC name of 3-(anilinomethyl)-4,5-dimethylfuran-2-carbaldehyde (CID 87818417) is 3-(anilinomethyl)-4,5-dimethylfuran-2-carbaldehyde.
What is the SMILES notation for 3-(anilinomethyl)-4,5-dimethylfuran-2-carbaldehyde?
The canonical SMILES for 3-(anilinomethyl)-4,5-dimethylfuran-2-carbaldehyde is Cc1oc(C=O)c(CNc2ccccc2)c1C.
What is the InChIKey of 3-(anilinomethyl)-4,5-dimethylfuran-2-carbaldehyde?
The InChIKey is LSPQLFZLHJGIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-10-11(2)17-14(9-16)13(10)8-15-12-6-4-3-5-7-12/h3-7,9,15H,8H2,1-2H3.
What are the key properties of 3-(anilinomethyl)-4,5-dimethylfuran-2-carbaldehyde?
3-(anilinomethyl)-4,5-dimethylfuran-2-carbaldehyde has a molecular weight of 229.28 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(anilinomethyl)-4,5-dimethylfuran-2-carbaldehyde is sourced from PubChem (CID 87818417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).