3-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)propanal

C17H23NO — CID 83913183

IUPAC3-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)propanal
SMILESO=CCCC1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C17H23NO/c19-10-4-7-15-11-16-8-9-17(12-15)18(16)13-14-5-2-1-3-6-14/h1-3,5-6,10,15-17H,4,7-9,11-13H2
InChIKeyLIMDBIANERCGFB-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.41
Rot. Bonds5

About 3-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)propanal

3-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)propanal (PubChem CID 83913183) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 3-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)propanal.

Molecular Properties

Compound Name3-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)propanal
PubChem CID83913183
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name3-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)propanal
SMILESO=CCCC1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C17H23NO/c19-10-4-7-15-11-16-8-9-17(12-15)18(16)13-14-5-2-1-3-6-14/h1-3,5-6,10,15-17H,4,7-9,11-13H2
InChIKeyLIMDBIANERCGFB-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

2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid;hydrochloride
CID 70510965
[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]methanol
CID 98113722
8-benzyl-3-ethyl-8-azabicyclo[3.2.1]octane
CID 123647586
(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-amine
CID 12832104
3-(1-benzylazetidin-3-yl)propanal
CID 83908522
(1R,5S)-8-benzyl-3-chloro-8-azabicyclo[3.2.1]octane
CID 13382844
9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbaldehyde
CID 171936331
3-[(3S)-1-benzylpiperidin-3-yl]propanal
CID 129365350
2-[8-[(3-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79606153
8-benzyl-3-phenyl-8-azabicyclo[3.2.1]octane
CID 154275315
(1R,5S)-8-benzyl-3-[2-[bis(2-fluorophenyl)methoxy]ethyl]-8-azabicyclo[3.2.1]octane
CID 101196167
(1R,5R)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 98110557

Frequently Asked Questions

What is the IUPAC name of 3-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)propanal?
The IUPAC name of 3-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)propanal (CID 83913183) is 3-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)propanal.
What is the SMILES notation for 3-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)propanal?
The canonical SMILES for 3-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)propanal is O=CCCC1CC2CCC(C1)N2Cc1ccccc1.
What is the InChIKey of 3-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)propanal?
The InChIKey is LIMDBIANERCGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c19-10-4-7-15-11-16-8-9-17(12-15)18(16)13-14-5-2-1-3-6-14/h1-3,5-6,10,15-17H,4,7-9,11-13H2.
What are the key properties of 3-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)propanal?
3-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)propanal 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 3-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)propanal is sourced from PubChem (CID 83913183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).