1-propan-2-yl-3,4-dihydroisoquinoline-7-carbaldehyde

C13H15NO — CID 11735811

IUPAC1-propan-2-yl-3,4-dihydroisoquinoline-7-carbaldehyde
SMILESCC(C)C1=NCCc2ccc(C=O)cc21
InChIInChI=1S/C13H15NO/c1-9(2)13-12-7-10(8-15)3-4-11(12)5-6-14-13/h3-4,7-9H,5-6H2,1-2H3
InChIKeyPWHOFJDGMLMNIH-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.50
Rot. Bonds2

About 1-propan-2-yl-3,4-dihydroisoquinoline-7-carbaldehyde

1-propan-2-yl-3,4-dihydroisoquinoline-7-carbaldehyde (PubChem CID 11735811) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 1-propan-2-yl-3,4-dihydroisoquinoline-7-carbaldehyde.

Molecular Properties

Compound Name1-propan-2-yl-3,4-dihydroisoquinoline-7-carbaldehyde
PubChem CID11735811
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name1-propan-2-yl-3,4-dihydroisoquinoline-7-carbaldehyde
SMILESCC(C)C1=NCCc2ccc(C=O)cc21
InChIInChI=1S/C13H15NO/c1-9(2)13-12-7-10(8-15)3-4-11(12)5-6-14-13/h3-4,7-9H,5-6H2,1-2H3
InChIKeyPWHOFJDGMLMNIH-UHFFFAOYSA-N
XLogP2.50
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.50
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 1-propan-2-yl-3,4-dihydroisoquinoline-7-carbaldehyde?
The IUPAC name of 1-propan-2-yl-3,4-dihydroisoquinoline-7-carbaldehyde (CID 11735811) is 1-propan-2-yl-3,4-dihydroisoquinoline-7-carbaldehyde.
What is the SMILES notation for 1-propan-2-yl-3,4-dihydroisoquinoline-7-carbaldehyde?
The canonical SMILES for 1-propan-2-yl-3,4-dihydroisoquinoline-7-carbaldehyde is CC(C)C1=NCCc2ccc(C=O)cc21.
What is the InChIKey of 1-propan-2-yl-3,4-dihydroisoquinoline-7-carbaldehyde?
The InChIKey is PWHOFJDGMLMNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-9(2)13-12-7-10(8-15)3-4-11(12)5-6-14-13/h3-4,7-9H,5-6H2,1-2H3.
What are the key properties of 1-propan-2-yl-3,4-dihydroisoquinoline-7-carbaldehyde?
1-propan-2-yl-3,4-dihydroisoquinoline-7-carbaldehyde has a molecular weight of 201.27 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3,4-dihydroisoquinoline-7-carbaldehyde is sourced from PubChem (CID 11735811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).