2-(1-benzyl-6,6-dimethyl-2,5-dihydropyridin-4-yl)acetaldehyde

C16H21NO — CID 57236405

IUPAC2-(1-benzyl-6,6-dimethyl-2,5-dihydropyridin-4-yl)acetaldehyde
SMILESCC1(C)CC(CC=O)=CCN1Cc1ccccc1
InChIInChI=1S/C16H21NO/c1-16(2)12-14(9-11-18)8-10-17(16)13-15-6-4-3-5-7-15/h3-8,11H,9-10,12-13H2,1-2H3
InChIKeyUDSZSYQMXPDWNI-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.19
Rot. Bonds4

About 2-(1-benzyl-6,6-dimethyl-2,5-dihydropyridin-4-yl)acetaldehyde

2-(1-benzyl-6,6-dimethyl-2,5-dihydropyridin-4-yl)acetaldehyde (PubChem CID 57236405) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-(1-benzyl-6,6-dimethyl-2,5-dihydropyridin-4-yl)acetaldehyde.

Molecular Properties

Compound Name2-(1-benzyl-6,6-dimethyl-2,5-dihydropyridin-4-yl)acetaldehyde
PubChem CID57236405
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name2-(1-benzyl-6,6-dimethyl-2,5-dihydropyridin-4-yl)acetaldehyde
SMILESCC1(C)CC(CC=O)=CCN1Cc1ccccc1
InChIInChI=1S/C16H21NO/c1-16(2)12-14(9-11-18)8-10-17(16)13-15-6-4-3-5-7-15/h3-8,11H,9-10,12-13H2,1-2H3
InChIKeyUDSZSYQMXPDWNI-UHFFFAOYSA-N
XLogP3.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-(1-benzyl-6,6-dimethyl-2,5-dihydropyridin-4-yl)acetaldehyde?
The IUPAC name of 2-(1-benzyl-6,6-dimethyl-2,5-dihydropyridin-4-yl)acetaldehyde (CID 57236405) is 2-(1-benzyl-6,6-dimethyl-2,5-dihydropyridin-4-yl)acetaldehyde.
What is the SMILES notation for 2-(1-benzyl-6,6-dimethyl-2,5-dihydropyridin-4-yl)acetaldehyde?
The canonical SMILES for 2-(1-benzyl-6,6-dimethyl-2,5-dihydropyridin-4-yl)acetaldehyde is CC1(C)CC(CC=O)=CCN1Cc1ccccc1.
What is the InChIKey of 2-(1-benzyl-6,6-dimethyl-2,5-dihydropyridin-4-yl)acetaldehyde?
The InChIKey is UDSZSYQMXPDWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-16(2)12-14(9-11-18)8-10-17(16)13-15-6-4-3-5-7-15/h3-8,11H,9-10,12-13H2,1-2H3.
What are the key properties of 2-(1-benzyl-6,6-dimethyl-2,5-dihydropyridin-4-yl)acetaldehyde?
2-(1-benzyl-6,6-dimethyl-2,5-dihydropyridin-4-yl)acetaldehyde has a molecular weight of 243.35 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-6,6-dimethyl-2,5-dihydropyridin-4-yl)acetaldehyde is sourced from PubChem (CID 57236405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).