1-propyl-3,4-dihydroisoquinoline-7-carbaldehyde

C13H15NO — CID 18680069

IUPAC1-propyl-3,4-dihydroisoquinoline-7-carbaldehyde
SMILESCCCC1=NCCc2ccc(C=O)cc21
InChIInChI=1S/C13H15NO/c1-2-3-13-12-8-10(9-15)4-5-11(12)6-7-14-13/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyGCJMBEQNTBIMQX-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.64
Rot. Bonds3

About 1-propyl-3,4-dihydroisoquinoline-7-carbaldehyde

1-propyl-3,4-dihydroisoquinoline-7-carbaldehyde (PubChem CID 18680069) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 1-propyl-3,4-dihydroisoquinoline-7-carbaldehyde.

Molecular Properties

Compound Name1-propyl-3,4-dihydroisoquinoline-7-carbaldehyde
PubChem CID18680069
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name1-propyl-3,4-dihydroisoquinoline-7-carbaldehyde
SMILESCCCC1=NCCc2ccc(C=O)cc21
InChIInChI=1S/C13H15NO/c1-2-3-13-12-8-10(9-15)4-5-11(12)6-7-14-13/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyGCJMBEQNTBIMQX-UHFFFAOYSA-N
XLogP2.64
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.64
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-propyl-3,4-dihydroisoquinoline-7-carbaldehyde?
The IUPAC name of 1-propyl-3,4-dihydroisoquinoline-7-carbaldehyde (CID 18680069) is 1-propyl-3,4-dihydroisoquinoline-7-carbaldehyde.
What is the SMILES notation for 1-propyl-3,4-dihydroisoquinoline-7-carbaldehyde?
The canonical SMILES for 1-propyl-3,4-dihydroisoquinoline-7-carbaldehyde is CCCC1=NCCc2ccc(C=O)cc21.
What is the InChIKey of 1-propyl-3,4-dihydroisoquinoline-7-carbaldehyde?
The InChIKey is GCJMBEQNTBIMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-2-3-13-12-8-10(9-15)4-5-11(12)6-7-14-13/h4-5,8-9H,2-3,6-7H2,1H3.
What are the key properties of 1-propyl-3,4-dihydroisoquinoline-7-carbaldehyde?
1-propyl-3,4-dihydroisoquinoline-7-carbaldehyde has a molecular weight of 201.27 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-3,4-dihydroisoquinoline-7-carbaldehyde is sourced from PubChem (CID 18680069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).