2-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)acetaldehyde

C11H17NO — CID 90933876

IUPAC2-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)acetaldehyde
SMILESO=CCN1CCCC2CCCC=C21
InChIInChI=1S/C11H17NO/c13-9-8-12-7-3-5-10-4-1-2-6-11(10)12/h6,9-10H,1-5,7-8H2
InChIKeyIGRFQEWHRHXYRP-UHFFFAOYSA-N
MW179.26 g/mol
LogP1.97
Rot. Bonds2

About 2-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)acetaldehyde

2-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)acetaldehyde (PubChem CID 90933876) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)acetaldehyde
PubChem CID90933876
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name2-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)acetaldehyde
SMILESO=CCN1CCCC2CCCC=C21
InChIInChI=1S/C11H17NO/c13-9-8-12-7-3-5-10-4-1-2-6-11(10)12/h6,9-10H,1-5,7-8H2
InChIKeyIGRFQEWHRHXYRP-UHFFFAOYSA-N
XLogP1.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)acetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5R)-5-methyl-3,4,5,6-tetrahydro-2H-quinolin-1-yl]acetaldehyde
CID 88953597
2-[(4aS)-3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl]acetaldehyde
CID 91033710

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)acetaldehyde?
The IUPAC name of 2-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)acetaldehyde (CID 90933876) is 2-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)acetaldehyde.
What is the SMILES notation for 2-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)acetaldehyde?
The canonical SMILES for 2-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)acetaldehyde is O=CCN1CCCC2CCCC=C21.
What is the InChIKey of 2-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)acetaldehyde?
The InChIKey is IGRFQEWHRHXYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c13-9-8-12-7-3-5-10-4-1-2-6-11(10)12/h6,9-10H,1-5,7-8H2.
What are the key properties of 2-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)acetaldehyde?
2-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)acetaldehyde has a molecular weight of 179.26 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)acetaldehyde is sourced from PubChem (CID 90933876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).