9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbaldehyde

C16H21NO — CID 171936331

IUPAC9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbaldehyde
SMILESO=CC1CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C16H21NO/c18-12-14-9-15-7-4-8-16(10-14)17(15)11-13-5-2-1-3-6-13/h1-3,5-6,12,14-16H,4,7-11H2
InChIKeyCXLSOXBGTZXRID-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.02
Rot. Bonds3

About 9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbaldehyde

9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbaldehyde (PubChem CID 171936331) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbaldehyde.

Molecular Properties

Compound Name9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbaldehyde
PubChem CID171936331
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbaldehyde
SMILESO=CC1CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C16H21NO/c18-12-14-9-15-7-4-8-16(10-14)17(15)11-13-5-2-1-3-6-13/h1-3,5-6,12,14-16H,4,7-11H2
InChIKeyCXLSOXBGTZXRID-UHFFFAOYSA-N
XLogP3.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.02
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

(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octane
CID 67134573
(1R,5R)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 98110557
(1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 51893267
(1R,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-amine;dihydrochloride
CID 138376241
9-benzyl-9-azabicyclo[3.3.1]nonan-3-amine;dihydrochloride
CID 53408523
9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonitrile
CID 15639095
9-benzyl-N-phenyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 141367299
(1R,5S)-8-benzyl-3-chloro-8-azabicyclo[3.2.1]octane
CID 13382844
10-benzyl-4-(trifluoromethyl)-10-azabicyclo[4.3.1]decan-3-ol
CID 171936976
3-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)propanal
CID 83913183
1-adamantyl-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 171941569
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)urea
CID 70122183

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbaldehyde?
The IUPAC name of 9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbaldehyde (CID 171936331) is 9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbaldehyde.
What is the SMILES notation for 9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbaldehyde?
The canonical SMILES for 9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbaldehyde is O=CC1CC2CCCC(C1)N2Cc1ccccc1.
What is the InChIKey of 9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbaldehyde?
The InChIKey is CXLSOXBGTZXRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c18-12-14-9-15-7-4-8-16(10-14)17(15)11-13-5-2-1-3-6-13/h1-3,5-6,12,14-16H,4,7-11H2.
What are the key properties of 9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbaldehyde?
9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbaldehyde has a molecular weight of 243.35 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbaldehyde is sourced from PubChem (CID 171936331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).