9-benzyl-7-ethylidene-3-oxa-9-azabicyclo[3.3.1]nonane

C16H21NO — CID 171951604

IUPAC9-benzyl-7-ethylidene-3-oxa-9-azabicyclo[3.3.1]nonane
SMILESCC=C1CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C16H21NO/c1-2-13-8-15-11-18-12-16(9-13)17(15)10-14-6-4-3-5-7-14/h2-7,15-16H,8-12H2,1H3
InChIKeyAEZIMCWWRQPIDB-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.00
Rot. Bonds2

About 9-benzyl-7-ethylidene-3-oxa-9-azabicyclo[3.3.1]nonane

9-benzyl-7-ethylidene-3-oxa-9-azabicyclo[3.3.1]nonane (PubChem CID 171951604) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 9-benzyl-7-ethylidene-3-oxa-9-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name9-benzyl-7-ethylidene-3-oxa-9-azabicyclo[3.3.1]nonane
PubChem CID171951604
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name9-benzyl-7-ethylidene-3-oxa-9-azabicyclo[3.3.1]nonane
SMILESCC=C1CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C16H21NO/c1-2-13-8-15-11-18-12-16(9-13)17(15)10-14-6-4-3-5-7-14/h2-7,15-16H,8-12H2,1H3
InChIKeyAEZIMCWWRQPIDB-UHFFFAOYSA-N
XLogP3.00
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene)acetate
CID 171951560
(1S,5S)-9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-one
CID 98043423
N-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene)hydroxylamine
CID 18507032
9-benzyl-7-but-2-en-2-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171975060
9-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane;hydrochloride
CID 68843951
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanethiol
CID 171937335
9-benzyl-7-(3-methylbut-2-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171952918
9-benzyl-7-(4-ethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971558
9-benzyl-7-(2-ethylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171958762
9-benzyl-7-(4-propan-2-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971021
9-benzyl-7-[4-(2-methylpropyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171969645
9-benzyl-7-(2,2-dimethylpropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171952771

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-7-ethylidene-3-oxa-9-azabicyclo[3.3.1]nonane?
The IUPAC name of 9-benzyl-7-ethylidene-3-oxa-9-azabicyclo[3.3.1]nonane (CID 171951604) is 9-benzyl-7-ethylidene-3-oxa-9-azabicyclo[3.3.1]nonane.
What is the SMILES notation for 9-benzyl-7-ethylidene-3-oxa-9-azabicyclo[3.3.1]nonane?
The canonical SMILES for 9-benzyl-7-ethylidene-3-oxa-9-azabicyclo[3.3.1]nonane is CC=C1CC2COCC(C1)N2Cc1ccccc1.
What is the InChIKey of 9-benzyl-7-ethylidene-3-oxa-9-azabicyclo[3.3.1]nonane?
The InChIKey is AEZIMCWWRQPIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-2-13-8-15-11-18-12-16(9-13)17(15)10-14-6-4-3-5-7-14/h2-7,15-16H,8-12H2,1H3.
What are the key properties of 9-benzyl-7-ethylidene-3-oxa-9-azabicyclo[3.3.1]nonane?
9-benzyl-7-ethylidene-3-oxa-9-azabicyclo[3.3.1]nonane has a molecular weight of 243.35 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-7-ethylidene-3-oxa-9-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 171951604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).