9-benzyl-3-(4-methoxybutyl)-9-azabicyclo[3.3.1]nonan-3-ol

C20H31NO2 — CID 171952059

IUPAC9-benzyl-3-(4-methoxybutyl)-9-azabicyclo[3.3.1]nonan-3-ol
SMILESCOCCCCC1(O)CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C20H31NO2/c1-23-13-6-5-12-20(22)14-18-10-7-11-19(15-20)21(18)16-17-8-3-2-4-9-17/h2-4,8-9,18-19,22H,5-7,10-16H2,1H3
InChIKeyRAIWEKDPMGOIHS-UHFFFAOYSA-N
MW317.47 g/mol
LogP3.75
Rot. Bonds7

About 9-benzyl-3-(4-methoxybutyl)-9-azabicyclo[3.3.1]nonan-3-ol

9-benzyl-3-(4-methoxybutyl)-9-azabicyclo[3.3.1]nonan-3-ol (PubChem CID 171952059) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is 9-benzyl-3-(4-methoxybutyl)-9-azabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name9-benzyl-3-(4-methoxybutyl)-9-azabicyclo[3.3.1]nonan-3-ol
PubChem CID171952059
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name9-benzyl-3-(4-methoxybutyl)-9-azabicyclo[3.3.1]nonan-3-ol
SMILESCOCCCCC1(O)CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C20H31NO2/c1-23-13-6-5-12-20(22)14-18-10-7-11-19(15-20)21(18)16-17-8-3-2-4-9-17/h2-4,8-9,18-19,22H,5-7,10-16H2,1H3
InChIKeyRAIWEKDPMGOIHS-UHFFFAOYSA-N
XLogP3.75
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-benzyl-3-pentyl-9-azabicyclo[3.3.1]nonan-3-ol
CID 171952834
8-benzyl-3-decyl-8-azabicyclo[3.2.1]octan-3-ol
CID 171955895
8-benzyl-3-octyl-8-azabicyclo[3.2.1]octan-3-ol
CID 171959524
8-benzyl-3-(3-phenoxypropyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171954986
8-benzyl-3-(3-phenylpropyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171962172
9-benzyl-3-[(2,6-dimethylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-ol
CID 171962131
9-benzyl-7-(3-phenylmethoxypropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171963356
(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
8-benzyl-3-(4-methylpent-3-enyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171952151
benzyl 3-hydroxy-3-(2-methoxyethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952431
benzyl 7-hydroxy-7-(4-methoxybutyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952071

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-3-(4-methoxybutyl)-9-azabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 9-benzyl-3-(4-methoxybutyl)-9-azabicyclo[3.3.1]nonan-3-ol (CID 171952059) is 9-benzyl-3-(4-methoxybutyl)-9-azabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 9-benzyl-3-(4-methoxybutyl)-9-azabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 9-benzyl-3-(4-methoxybutyl)-9-azabicyclo[3.3.1]nonan-3-ol is COCCCCC1(O)CC2CCCC(C1)N2Cc1ccccc1.
What is the InChIKey of 9-benzyl-3-(4-methoxybutyl)-9-azabicyclo[3.3.1]nonan-3-ol?
The InChIKey is RAIWEKDPMGOIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO2/c1-23-13-6-5-12-20(22)14-18-10-7-11-19(15-20)21(18)16-17-8-3-2-4-9-17/h2-4,8-9,18-19,22H,5-7,10-16H2,1H3.
What are the key properties of 9-benzyl-3-(4-methoxybutyl)-9-azabicyclo[3.3.1]nonan-3-ol?
9-benzyl-3-(4-methoxybutyl)-9-azabicyclo[3.3.1]nonan-3-ol has a molecular weight of 317.47 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-3-(4-methoxybutyl)-9-azabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171952059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).