3-(5-hydroxy-1-methyl-3,4-dihydro-2H-quinolin-6-yl)butanal

C14H19NO2 — CID 117338481

IUPAC3-(5-hydroxy-1-methyl-3,4-dihydro-2H-quinolin-6-yl)butanal
SMILESCC(CC=O)c1ccc2c(c1O)CCCN2C
InChIInChI=1S/C14H19NO2/c1-10(7-9-16)11-5-6-13-12(14(11)17)4-3-8-15(13)2/h5-6,9-10,17H,3-4,7-8H2,1-2H3
InChIKeyKPQFONMTRUHLMQ-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.47
Rot. Bonds3

About 3-(5-hydroxy-1-methyl-3,4-dihydro-2H-quinolin-6-yl)butanal

3-(5-hydroxy-1-methyl-3,4-dihydro-2H-quinolin-6-yl)butanal (PubChem CID 117338481) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 3-(5-hydroxy-1-methyl-3,4-dihydro-2H-quinolin-6-yl)butanal.

Molecular Properties

Compound Name3-(5-hydroxy-1-methyl-3,4-dihydro-2H-quinolin-6-yl)butanal
PubChem CID117338481
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name3-(5-hydroxy-1-methyl-3,4-dihydro-2H-quinolin-6-yl)butanal
SMILESCC(CC=O)c1ccc2c(c1O)CCCN2C
InChIInChI=1S/C14H19NO2/c1-10(7-9-16)11-5-6-13-12(14(11)17)4-3-8-15(13)2/h5-6,9-10,17H,3-4,7-8H2,1-2H3
InChIKeyKPQFONMTRUHLMQ-UHFFFAOYSA-N
XLogP2.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.47
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-(5-hydroxy-1-methyl-3,4-dihydro-2H-quinolin-6-yl)butanal?
The IUPAC name of 3-(5-hydroxy-1-methyl-3,4-dihydro-2H-quinolin-6-yl)butanal (CID 117338481) is 3-(5-hydroxy-1-methyl-3,4-dihydro-2H-quinolin-6-yl)butanal.
What is the SMILES notation for 3-(5-hydroxy-1-methyl-3,4-dihydro-2H-quinolin-6-yl)butanal?
The canonical SMILES for 3-(5-hydroxy-1-methyl-3,4-dihydro-2H-quinolin-6-yl)butanal is CC(CC=O)c1ccc2c(c1O)CCCN2C.
What is the InChIKey of 3-(5-hydroxy-1-methyl-3,4-dihydro-2H-quinolin-6-yl)butanal?
The InChIKey is KPQFONMTRUHLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-10(7-9-16)11-5-6-13-12(14(11)17)4-3-8-15(13)2/h5-6,9-10,17H,3-4,7-8H2,1-2H3.
What are the key properties of 3-(5-hydroxy-1-methyl-3,4-dihydro-2H-quinolin-6-yl)butanal?
3-(5-hydroxy-1-methyl-3,4-dihydro-2H-quinolin-6-yl)butanal has a molecular weight of 233.31 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-hydroxy-1-methyl-3,4-dihydro-2H-quinolin-6-yl)butanal is sourced from PubChem (CID 117338481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).