2-(2-ethyl-8-methyl-3,4,8,8a-tetrahydro-1H-isoquinolin-1-yl)acetaldehyde

C14H21NO — CID 143866546

IUPAC2-(2-ethyl-8-methyl-3,4,8,8a-tetrahydro-1H-isoquinolin-1-yl)acetaldehyde
SMILESCCN1CCC2=CC=CC(C)C2C1CC=O
InChIInChI=1S/C14H21NO/c1-3-15-9-7-12-6-4-5-11(2)14(12)13(15)8-10-16/h4-6,10-11,13-14H,3,7-9H2,1-2H3
InChIKeyDIEGWQSLWYUOGS-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.42
Rot. Bonds3

About 2-(2-ethyl-8-methyl-3,4,8,8a-tetrahydro-1H-isoquinolin-1-yl)acetaldehyde

2-(2-ethyl-8-methyl-3,4,8,8a-tetrahydro-1H-isoquinolin-1-yl)acetaldehyde (PubChem CID 143866546) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 2-(2-ethyl-8-methyl-3,4,8,8a-tetrahydro-1H-isoquinolin-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(2-ethyl-8-methyl-3,4,8,8a-tetrahydro-1H-isoquinolin-1-yl)acetaldehyde
PubChem CID143866546
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name2-(2-ethyl-8-methyl-3,4,8,8a-tetrahydro-1H-isoquinolin-1-yl)acetaldehyde
SMILESCCN1CCC2=CC=CC(C)C2C1CC=O
InChIInChI=1S/C14H21NO/c1-3-15-9-7-12-6-4-5-11(2)14(12)13(15)8-10-16/h4-6,10-11,13-14H,3,7-9H2,1-2H3
InChIKeyDIEGWQSLWYUOGS-UHFFFAOYSA-N
XLogP2.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.42
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 2-(2-ethyl-8-methyl-3,4,8,8a-tetrahydro-1H-isoquinolin-1-yl)acetaldehyde?
The IUPAC name of 2-(2-ethyl-8-methyl-3,4,8,8a-tetrahydro-1H-isoquinolin-1-yl)acetaldehyde (CID 143866546) is 2-(2-ethyl-8-methyl-3,4,8,8a-tetrahydro-1H-isoquinolin-1-yl)acetaldehyde.
What is the SMILES notation for 2-(2-ethyl-8-methyl-3,4,8,8a-tetrahydro-1H-isoquinolin-1-yl)acetaldehyde?
The canonical SMILES for 2-(2-ethyl-8-methyl-3,4,8,8a-tetrahydro-1H-isoquinolin-1-yl)acetaldehyde is CCN1CCC2=CC=CC(C)C2C1CC=O.
What is the InChIKey of 2-(2-ethyl-8-methyl-3,4,8,8a-tetrahydro-1H-isoquinolin-1-yl)acetaldehyde?
The InChIKey is DIEGWQSLWYUOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-3-15-9-7-12-6-4-5-11(2)14(12)13(15)8-10-16/h4-6,10-11,13-14H,3,7-9H2,1-2H3.
What are the key properties of 2-(2-ethyl-8-methyl-3,4,8,8a-tetrahydro-1H-isoquinolin-1-yl)acetaldehyde?
2-(2-ethyl-8-methyl-3,4,8,8a-tetrahydro-1H-isoquinolin-1-yl)acetaldehyde has a molecular weight of 219.33 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-8-methyl-3,4,8,8a-tetrahydro-1H-isoquinolin-1-yl)acetaldehyde is sourced from PubChem (CID 143866546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).