9-benzyl-3-pentyl-9-azabicyclo[3.3.1]nonan-3-ol

C20H31NO — CID 171952834

IUPAC9-benzyl-3-pentyl-9-azabicyclo[3.3.1]nonan-3-ol
SMILESCCCCCC1(O)CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C20H31NO/c1-2-3-7-13-20(22)14-18-11-8-12-19(15-20)21(18)16-17-9-5-4-6-10-17/h4-6,9-10,18-19,22H,2-3,7-8,11-16H2,1H3
InChIKeyZEXWNNRGANTWQU-UHFFFAOYSA-N
MW301.47 g/mol
LogP4.51
Rot. Bonds6

About 9-benzyl-3-pentyl-9-azabicyclo[3.3.1]nonan-3-ol

9-benzyl-3-pentyl-9-azabicyclo[3.3.1]nonan-3-ol (PubChem CID 171952834) has the molecular formula C20H31NO and a molecular weight of 301.47 g/mol. Its IUPAC name is 9-benzyl-3-pentyl-9-azabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name9-benzyl-3-pentyl-9-azabicyclo[3.3.1]nonan-3-ol
PubChem CID171952834
Molecular FormulaC20H31NO
Molecular Weight301.47 g/mol
Exact Mass301.24
IUPAC Name9-benzyl-3-pentyl-9-azabicyclo[3.3.1]nonan-3-ol
SMILESCCCCCC1(O)CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C20H31NO/c1-2-3-7-13-20(22)14-18-11-8-12-19(15-20)21(18)16-17-9-5-4-6-10-17/h4-6,9-10,18-19,22H,2-3,7-8,11-16H2,1H3
InChIKeyZEXWNNRGANTWQU-UHFFFAOYSA-N
XLogP4.51
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.47
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
9-benzyl-3-(4-methoxybutyl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171952059
8-benzyl-3-(3-phenylpropyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171962172
9-benzyl-3-[(Z)-prop-1-enyl]-9-azabicyclo[3.3.1]nonan-3-ol
CID 171953205
8-benzyl-3-(3-phenoxypropyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171954986
9-benzyl-3-[(2,6-dimethylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-ol
CID 171962131
8-benzyl-3-(4-methylpent-3-enyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171952151
9-methyl-3-pentyl-9-azabicyclo[3.3.1]nonan-3-ol
CID 171952833
8-benzyl-3-(4-hexylphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171957205
9-benzyl-3-cycloheptyl-9-azabicyclo[3.3.1]nonan-3-ol
CID 171964952
(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octane
CID 67134573

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-3-pentyl-9-azabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 9-benzyl-3-pentyl-9-azabicyclo[3.3.1]nonan-3-ol (CID 171952834) is 9-benzyl-3-pentyl-9-azabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 9-benzyl-3-pentyl-9-azabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 9-benzyl-3-pentyl-9-azabicyclo[3.3.1]nonan-3-ol is CCCCCC1(O)CC2CCCC(C1)N2Cc1ccccc1.
What is the InChIKey of 9-benzyl-3-pentyl-9-azabicyclo[3.3.1]nonan-3-ol?
The InChIKey is ZEXWNNRGANTWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO/c1-2-3-7-13-20(22)14-18-11-8-12-19(15-20)21(18)16-17-9-5-4-6-10-17/h4-6,9-10,18-19,22H,2-3,7-8,11-16H2,1H3.
What are the key properties of 9-benzyl-3-pentyl-9-azabicyclo[3.3.1]nonan-3-ol?
9-benzyl-3-pentyl-9-azabicyclo[3.3.1]nonan-3-ol has a molecular weight of 301.47 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-3-pentyl-9-azabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171952834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).