3-[(4-propan-2-ylphenyl)methyl]pyridine-4-carbaldehyde

C16H17NO — CID 96592105

IUPAC3-[(4-propan-2-ylphenyl)methyl]pyridine-4-carbaldehyde
SMILESCC(C)c1ccc(Cc2cnccc2C=O)cc1
InChIInChI=1S/C16H17NO/c1-12(2)14-5-3-13(4-6-14)9-16-10-17-8-7-15(16)11-18/h3-8,10-12H,9H2,1-2H3
InChIKeyJODRLLOEOWVIRB-UHFFFAOYSA-N
MW239.32 g/mol
LogP3.61
Rot. Bonds4

About 3-[(4-propan-2-ylphenyl)methyl]pyridine-4-carbaldehyde

3-[(4-propan-2-ylphenyl)methyl]pyridine-4-carbaldehyde (PubChem CID 96592105) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is 3-[(4-propan-2-ylphenyl)methyl]pyridine-4-carbaldehyde.

Molecular Properties

Compound Name3-[(4-propan-2-ylphenyl)methyl]pyridine-4-carbaldehyde
PubChem CID96592105
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Name3-[(4-propan-2-ylphenyl)methyl]pyridine-4-carbaldehyde
SMILESCC(C)c1ccc(Cc2cnccc2C=O)cc1
InChIInChI=1S/C16H17NO/c1-12(2)14-5-3-13(4-6-14)9-16-10-17-8-7-15(16)11-18/h3-8,10-12H,9H2,1-2H3
InChIKeyJODRLLOEOWVIRB-UHFFFAOYSA-N
XLogP3.61
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-ethylphenyl)methyl]pyridine-3-carbaldehyde
CID 96603971
1-(4-propan-2-ylphenyl)-N-(pyridin-4-ylmethyl)methanamine
CID 4723379
4-(3-methylbutyl)pyridine-3-carbaldehyde
CID 82410364
5-methyl-4-[(4-propan-2-ylphenyl)methyl]-1H-pyrazole
CID 175718043
4-[(4-propan-2-ylphenyl)methylsulfanyl]pyridin-3-amine
CID 43300028
2-ethyl-5-propan-2-ylbenzaldehyde
CID 105436611
methoxyethane;3-methylpyridine-4-carbaldehyde
CID 143796958
[1-(4-formyl-3-pyridinyl)-2-methylpropan-2-yl]carbamic acid
CID 87617151
1-(3-chloro-4-pyridinyl)-2-(4-propan-2-ylphenyl)ethanol
CID 105089032
3-(methylamino)-N-[(4-propan-2-ylphenyl)methyl]pyridine-4-carboxamide
CID 105069426
3-trimethylstannylpyridine-4-carbaldehyde
CID 10378405
2-methyl-3-(4-propan-2-ylphenyl)propanal
CID 517827

Frequently Asked Questions

What is the IUPAC name of 3-[(4-propan-2-ylphenyl)methyl]pyridine-4-carbaldehyde?
The IUPAC name of 3-[(4-propan-2-ylphenyl)methyl]pyridine-4-carbaldehyde (CID 96592105) is 3-[(4-propan-2-ylphenyl)methyl]pyridine-4-carbaldehyde.
What is the SMILES notation for 3-[(4-propan-2-ylphenyl)methyl]pyridine-4-carbaldehyde?
The canonical SMILES for 3-[(4-propan-2-ylphenyl)methyl]pyridine-4-carbaldehyde is CC(C)c1ccc(Cc2cnccc2C=O)cc1.
What is the InChIKey of 3-[(4-propan-2-ylphenyl)methyl]pyridine-4-carbaldehyde?
The InChIKey is JODRLLOEOWVIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO/c1-12(2)14-5-3-13(4-6-14)9-16-10-17-8-7-15(16)11-18/h3-8,10-12H,9H2,1-2H3.
What are the key properties of 3-[(4-propan-2-ylphenyl)methyl]pyridine-4-carbaldehyde?
3-[(4-propan-2-ylphenyl)methyl]pyridine-4-carbaldehyde has a molecular weight of 239.32 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-propan-2-ylphenyl)methyl]pyridine-4-carbaldehyde is sourced from PubChem (CID 96592105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).