3-benzyl-3-azabicyclo[3.2.1]octane-1-carbaldehyde

C15H19NO — CID 175636615

IUPAC3-benzyl-3-azabicyclo[3.2.1]octane-1-carbaldehyde
SMILESO=CC12CCC(CN(Cc3ccccc3)C1)C2
InChIInChI=1S/C15H19NO/c17-12-15-7-6-14(8-15)10-16(11-15)9-13-4-2-1-3-5-13/h1-5,12,14H,6-11H2
InChIKeyMOGSWNDWTKNIEX-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.49
Rot. Bonds3

About 3-benzyl-3-azabicyclo[3.2.1]octane-1-carbaldehyde

3-benzyl-3-azabicyclo[3.2.1]octane-1-carbaldehyde (PubChem CID 175636615) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is 3-benzyl-3-azabicyclo[3.2.1]octane-1-carbaldehyde.

Molecular Properties

Compound Name3-benzyl-3-azabicyclo[3.2.1]octane-1-carbaldehyde
PubChem CID175636615
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name3-benzyl-3-azabicyclo[3.2.1]octane-1-carbaldehyde
SMILESO=CC12CCC(CN(Cc3ccccc3)C1)C2
InChIInChI=1S/C15H19NO/c17-12-15-7-6-14(8-15)10-16(11-15)9-13-4-2-1-3-5-13/h1-5,12,14H,6-11H2
InChIKeyMOGSWNDWTKNIEX-UHFFFAOYSA-N
XLogP2.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.49
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

5-benzyl-5-azaspiro[2.4]heptan-7-ol
CID 58452923
2-benzyl-8-oxa-2-azaspiro[4.5]decane-4-carbaldehyde
CID 170758168
(7S)-9-benzyl-6-oxa-9-azaspiro[4.5]decane-7-carbaldehyde
CID 118356567
(1R,5R)-3-benzyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;hydrochloride
CID 155822282
[(1R,5R)-3-benzyl-3-azabicyclo[3.2.0]heptan-1-yl]methanamine
CID 129498513
(3-benzyl-3-azabicyclo[3.2.0]heptan-1-yl)methanamine
CID 121205300
[(8R)-6-benzyl-6-azaspiro[3.4]octan-8-yl]methanamine
CID 125424290
2-benzyl-6-(2-phenylethyl)-3,4,5,7,8,8a-hexahydro-1H-2,6-naphthyridine-4a-carbaldehyde
CID 142145294
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
(3-benzyl-3-azabicyclo[3.2.0]heptan-1-yl)carbamic acid
CID 126511178
(1R,5S)-3-benzyl-1-ethynyl-3-azabicyclo[3.1.0]hexane
CID 176599673
(3R)-1-benzylpiperidine-3-carbaldehyde
CID 86316318

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3-azabicyclo[3.2.1]octane-1-carbaldehyde?
The IUPAC name of 3-benzyl-3-azabicyclo[3.2.1]octane-1-carbaldehyde (CID 175636615) is 3-benzyl-3-azabicyclo[3.2.1]octane-1-carbaldehyde.
What is the SMILES notation for 3-benzyl-3-azabicyclo[3.2.1]octane-1-carbaldehyde?
The canonical SMILES for 3-benzyl-3-azabicyclo[3.2.1]octane-1-carbaldehyde is O=CC12CCC(CN(Cc3ccccc3)C1)C2.
What is the InChIKey of 3-benzyl-3-azabicyclo[3.2.1]octane-1-carbaldehyde?
The InChIKey is MOGSWNDWTKNIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO/c17-12-15-7-6-14(8-15)10-16(11-15)9-13-4-2-1-3-5-13/h1-5,12,14H,6-11H2.
What are the key properties of 3-benzyl-3-azabicyclo[3.2.1]octane-1-carbaldehyde?
3-benzyl-3-azabicyclo[3.2.1]octane-1-carbaldehyde has a molecular weight of 229.32 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3-azabicyclo[3.2.1]octane-1-carbaldehyde is sourced from PubChem (CID 175636615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).