2-(6-benzyl-1-ethyl-6-azabicyclo[3.2.0]heptan-7-yl)acetaldehyde

C17H23NO — CID 130271857

IUPAC2-(6-benzyl-1-ethyl-6-azabicyclo[3.2.0]heptan-7-yl)acetaldehyde
SMILESCCC12CCCC1N(Cc1ccccc1)C2CC=O
InChIInChI=1S/C17H23NO/c1-2-17-11-6-9-15(17)18(16(17)10-12-19)13-14-7-4-3-5-8-14/h3-5,7-8,12,15-16H,2,6,9-11,13H2,1H3
InChIKeyPDGZNBLFQORAPM-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.41
Rot. Bonds5

About 2-(6-benzyl-1-ethyl-6-azabicyclo[3.2.0]heptan-7-yl)acetaldehyde

2-(6-benzyl-1-ethyl-6-azabicyclo[3.2.0]heptan-7-yl)acetaldehyde (PubChem CID 130271857) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 2-(6-benzyl-1-ethyl-6-azabicyclo[3.2.0]heptan-7-yl)acetaldehyde.

Molecular Properties

Compound Name2-(6-benzyl-1-ethyl-6-azabicyclo[3.2.0]heptan-7-yl)acetaldehyde
PubChem CID130271857
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name2-(6-benzyl-1-ethyl-6-azabicyclo[3.2.0]heptan-7-yl)acetaldehyde
SMILESCCC12CCCC1N(Cc1ccccc1)C2CC=O
InChIInChI=1S/C17H23NO/c1-2-17-11-6-9-15(17)18(16(17)10-12-19)13-14-7-4-3-5-8-14/h3-5,7-8,12,15-16H,2,6,9-11,13H2,1H3
InChIKeyPDGZNBLFQORAPM-UHFFFAOYSA-N
XLogP3.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3aR)-1-benzyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylate
CID 146158159
(1-benzyl-7-trimethylsilylazepan-2-yl)-trimethylsilane
CID 101036609
2-[(4aS,6R,8aR)-5-benzyl-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-yl]acetaldehyde
CID 10733251
(2S)-1-benzylpyrrolidine-2,5-dicarboxylic acid
CID 175511692
1-benzylpiperidine-2,6-dicarboxylic acid;hydrochloride
CID 67045968
1-benzyl-4-methylazetidine-2-carbaldehyde
CID 59908727
2-(1-benzyl-3-methylazetidin-2-yl)acetaldehyde
CID 123968798
9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbaldehyde
CID 171936331
(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octane
CID 67134573
9-benzyl-3-[(Z)-prop-1-enyl]-9-azabicyclo[3.3.1]nonan-3-ol
CID 171953205
[(2R,6S)-1-benzyl-6-(hydroxymethyl)piperidin-2-yl](113C)methanol
CID 59404485
1-benzyl-2,7-bis(chloromethyl)azepane;hydrochloride
CID 11971663

Frequently Asked Questions

What is the IUPAC name of 2-(6-benzyl-1-ethyl-6-azabicyclo[3.2.0]heptan-7-yl)acetaldehyde?
The IUPAC name of 2-(6-benzyl-1-ethyl-6-azabicyclo[3.2.0]heptan-7-yl)acetaldehyde (CID 130271857) is 2-(6-benzyl-1-ethyl-6-azabicyclo[3.2.0]heptan-7-yl)acetaldehyde.
What is the SMILES notation for 2-(6-benzyl-1-ethyl-6-azabicyclo[3.2.0]heptan-7-yl)acetaldehyde?
The canonical SMILES for 2-(6-benzyl-1-ethyl-6-azabicyclo[3.2.0]heptan-7-yl)acetaldehyde is CCC12CCCC1N(Cc1ccccc1)C2CC=O.
What is the InChIKey of 2-(6-benzyl-1-ethyl-6-azabicyclo[3.2.0]heptan-7-yl)acetaldehyde?
The InChIKey is PDGZNBLFQORAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-2-17-11-6-9-15(17)18(16(17)10-12-19)13-14-7-4-3-5-8-14/h3-5,7-8,12,15-16H,2,6,9-11,13H2,1H3.
What are the key properties of 2-(6-benzyl-1-ethyl-6-azabicyclo[3.2.0]heptan-7-yl)acetaldehyde?
2-(6-benzyl-1-ethyl-6-azabicyclo[3.2.0]heptan-7-yl)acetaldehyde has a molecular weight of 257.38 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-benzyl-1-ethyl-6-azabicyclo[3.2.0]heptan-7-yl)acetaldehyde is sourced from PubChem (CID 130271857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).