4-[2-[5-[(dimethylamino)methyl]furan-2-yl]ethynyl]benzaldehyde

C16H15NO2 — CID 139401624

IUPAC4-[2-[5-[(dimethylamino)methyl]furan-2-yl]ethynyl]benzaldehyde
SMILESCN(C)Cc1ccc(C#Cc2ccc(C=O)cc2)o1
InChIInChI=1S/C16H15NO2/c1-17(2)11-16-10-9-15(19-16)8-7-13-3-5-14(12-18)6-4-13/h3-6,9-10,12H,11H2,1-2H3
InChIKeyQTJXCTCQMUGOLK-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.55
Rot. Bonds3

About 4-[2-[5-[(dimethylamino)methyl]furan-2-yl]ethynyl]benzaldehyde

4-[2-[5-[(dimethylamino)methyl]furan-2-yl]ethynyl]benzaldehyde (PubChem CID 139401624) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-[2-[5-[(dimethylamino)methyl]furan-2-yl]ethynyl]benzaldehyde.

Molecular Properties

Compound Name4-[2-[5-[(dimethylamino)methyl]furan-2-yl]ethynyl]benzaldehyde
PubChem CID139401624
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name4-[2-[5-[(dimethylamino)methyl]furan-2-yl]ethynyl]benzaldehyde
SMILESCN(C)Cc1ccc(C#Cc2ccc(C=O)cc2)o1
InChIInChI=1S/C16H15NO2/c1-17(2)11-16-10-9-15(19-16)8-7-13-3-5-14(12-18)6-4-13/h3-6,9-10,12H,11H2,1-2H3
InChIKeyQTJXCTCQMUGOLK-UHFFFAOYSA-N
XLogP2.55
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[(dimethylamino)methyl]furan-2-yl]ethynyl]benzaldehyde?
The IUPAC name of 4-[2-[5-[(dimethylamino)methyl]furan-2-yl]ethynyl]benzaldehyde (CID 139401624) is 4-[2-[5-[(dimethylamino)methyl]furan-2-yl]ethynyl]benzaldehyde.
What is the SMILES notation for 4-[2-[5-[(dimethylamino)methyl]furan-2-yl]ethynyl]benzaldehyde?
The canonical SMILES for 4-[2-[5-[(dimethylamino)methyl]furan-2-yl]ethynyl]benzaldehyde is CN(C)Cc1ccc(C#Cc2ccc(C=O)cc2)o1.
What is the InChIKey of 4-[2-[5-[(dimethylamino)methyl]furan-2-yl]ethynyl]benzaldehyde?
The InChIKey is QTJXCTCQMUGOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2/c1-17(2)11-16-10-9-15(19-16)8-7-13-3-5-14(12-18)6-4-13/h3-6,9-10,12H,11H2,1-2H3.
What are the key properties of 4-[2-[5-[(dimethylamino)methyl]furan-2-yl]ethynyl]benzaldehyde?
4-[2-[5-[(dimethylamino)methyl]furan-2-yl]ethynyl]benzaldehyde has a molecular weight of 253.30 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[(dimethylamino)methyl]furan-2-yl]ethynyl]benzaldehyde is sourced from PubChem (CID 139401624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).