3-[6-(2-methylpropylamino)-3-pyridinyl]benzaldehyde

C16H18N2O — CID 126469226

IUPAC3-[6-(2-methylpropylamino)-3-pyridinyl]benzaldehyde
SMILESCC(C)CNc1ccc(-c2cccc(C=O)c2)cn1
InChIInChI=1S/C16H18N2O/c1-12(2)9-17-16-7-6-15(10-18-16)14-5-3-4-13(8-14)11-19/h3-8,10-12H,9H2,1-2H3,(H,17,18)
InChIKeyKEUWBQDFCIDFGM-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.63
Rot. Bonds5

About 3-[6-(2-methylpropylamino)-3-pyridinyl]benzaldehyde

3-[6-(2-methylpropylamino)-3-pyridinyl]benzaldehyde (PubChem CID 126469226) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-[6-(2-methylpropylamino)-3-pyridinyl]benzaldehyde.

Molecular Properties

Compound Name3-[6-(2-methylpropylamino)-3-pyridinyl]benzaldehyde
PubChem CID126469226
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name3-[6-(2-methylpropylamino)-3-pyridinyl]benzaldehyde
SMILESCC(C)CNc1ccc(-c2cccc(C=O)c2)cn1
InChIInChI=1S/C16H18N2O/c1-12(2)9-17-16-7-6-15(10-18-16)14-5-3-4-13(8-14)11-19/h3-8,10-12H,9H2,1-2H3,(H,17,18)
InChIKeyKEUWBQDFCIDFGM-UHFFFAOYSA-N
XLogP3.63
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.63
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-[6-(2-methylpropylamino)-3-pyridinyl]benzaldehyde?
The IUPAC name of 3-[6-(2-methylpropylamino)-3-pyridinyl]benzaldehyde (CID 126469226) is 3-[6-(2-methylpropylamino)-3-pyridinyl]benzaldehyde.
What is the SMILES notation for 3-[6-(2-methylpropylamino)-3-pyridinyl]benzaldehyde?
The canonical SMILES for 3-[6-(2-methylpropylamino)-3-pyridinyl]benzaldehyde is CC(C)CNc1ccc(-c2cccc(C=O)c2)cn1.
What is the InChIKey of 3-[6-(2-methylpropylamino)-3-pyridinyl]benzaldehyde?
The InChIKey is KEUWBQDFCIDFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O/c1-12(2)9-17-16-7-6-15(10-18-16)14-5-3-4-13(8-14)11-19/h3-8,10-12H,9H2,1-2H3,(H,17,18).
What are the key properties of 3-[6-(2-methylpropylamino)-3-pyridinyl]benzaldehyde?
3-[6-(2-methylpropylamino)-3-pyridinyl]benzaldehyde has a molecular weight of 254.33 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-methylpropylamino)-3-pyridinyl]benzaldehyde is sourced from PubChem (CID 126469226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).