4-tert-butylquinoline-3-carbaldehyde

C14H15NO — CID 105466862

IUPAC4-tert-butylquinoline-3-carbaldehyde
SMILESCC(C)(C)c1c(C=O)cnc2ccccc12
InChIInChI=1S/C14H15NO/c1-14(2,3)13-10(9-16)8-15-12-7-5-4-6-11(12)13/h4-9H,1-3H3
InChIKeyJMSMCRAPSKBKGH-UHFFFAOYSA-N
MW213.28 g/mol
LogP3.34
Rot. Bonds1

About 4-tert-butylquinoline-3-carbaldehyde

4-tert-butylquinoline-3-carbaldehyde (PubChem CID 105466862) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is 4-tert-butylquinoline-3-carbaldehyde.

Molecular Properties

Compound Name4-tert-butylquinoline-3-carbaldehyde
PubChem CID105466862
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC Name4-tert-butylquinoline-3-carbaldehyde
SMILESCC(C)(C)c1c(C=O)cnc2ccccc12
InChIInChI=1S/C14H15NO/c1-14(2,3)13-10(9-16)8-15-12-7-5-4-6-11(12)13/h4-9H,1-3H3
InChIKeyJMSMCRAPSKBKGH-UHFFFAOYSA-N
XLogP3.34
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butylquinoline-3-carbaldehyde?
The IUPAC name of 4-tert-butylquinoline-3-carbaldehyde (CID 105466862) is 4-tert-butylquinoline-3-carbaldehyde.
What is the SMILES notation for 4-tert-butylquinoline-3-carbaldehyde?
The canonical SMILES for 4-tert-butylquinoline-3-carbaldehyde is CC(C)(C)c1c(C=O)cnc2ccccc12.
What is the InChIKey of 4-tert-butylquinoline-3-carbaldehyde?
The InChIKey is JMSMCRAPSKBKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO/c1-14(2,3)13-10(9-16)8-15-12-7-5-4-6-11(12)13/h4-9H,1-3H3.
What are the key properties of 4-tert-butylquinoline-3-carbaldehyde?
4-tert-butylquinoline-3-carbaldehyde has a molecular weight of 213.28 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylquinoline-3-carbaldehyde is sourced from PubChem (CID 105466862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).