9-benzyl-3-[(2,6-dimethylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-ol

C24H31NO — CID 171962131

IUPAC9-benzyl-3-[(2,6-dimethylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-ol
SMILESCc1cccc(C)c1CC1(O)CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C24H31NO/c1-18-8-6-9-19(2)23(18)16-24(26)14-21-12-7-13-22(15-24)25(21)17-20-10-4-3-5-11-20/h3-6,8-11,21-22,26H,7,12-17H2,1-2H3
InChIKeyVTOVDWZSKJCRCU-UHFFFAOYSA-N
MW349.52 g/mol
LogP4.79
Rot. Bonds4

About 9-benzyl-3-[(2,6-dimethylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-ol

9-benzyl-3-[(2,6-dimethylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-ol (PubChem CID 171962131) has the molecular formula C24H31NO and a molecular weight of 349.52 g/mol. Its IUPAC name is 9-benzyl-3-[(2,6-dimethylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name9-benzyl-3-[(2,6-dimethylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-ol
PubChem CID171962131
Molecular FormulaC24H31NO
Molecular Weight349.52 g/mol
Exact Mass349.24
IUPAC Name9-benzyl-3-[(2,6-dimethylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-ol
SMILESCc1cccc(C)c1CC1(O)CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C24H31NO/c1-18-8-6-9-19(2)23(18)16-24(26)14-21-12-7-13-22(15-24)25(21)17-20-10-4-3-5-11-20/h3-6,8-11,21-22,26H,7,12-17H2,1-2H3
InChIKeyVTOVDWZSKJCRCU-UHFFFAOYSA-N
XLogP4.79
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

8-benzyl-3-[(2,6-dimethylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 171962124
9-benzyl-3-pentyl-9-azabicyclo[3.3.1]nonan-3-ol
CID 171952834
9-benzyl-3-(2,5-dimethylphenyl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171958704
9-benzyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-9-azabicyclo[3.3.1]nonan-3-ol
CID 171956888
9-benzyl-3-[(Z)-prop-1-enyl]-9-azabicyclo[3.3.1]nonan-3-ol
CID 171953205
9-benzyl-3-(4-methoxybutyl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171952059
9-benzyl-3-(3-fluoro-5-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171959095
9-benzyl-3-[2-methyl-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol
CID 171964115
3-amino-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 171936432
9-benzyl-3-cycloheptyl-9-azabicyclo[3.3.1]nonan-3-ol
CID 171964952
8-benzyl-3-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 171959064
(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octane
CID 67134573

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-3-[(2,6-dimethylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 9-benzyl-3-[(2,6-dimethylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-ol (CID 171962131) is 9-benzyl-3-[(2,6-dimethylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 9-benzyl-3-[(2,6-dimethylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 9-benzyl-3-[(2,6-dimethylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-ol is Cc1cccc(C)c1CC1(O)CC2CCCC(C1)N2Cc1ccccc1.
What is the InChIKey of 9-benzyl-3-[(2,6-dimethylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-ol?
The InChIKey is VTOVDWZSKJCRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO/c1-18-8-6-9-19(2)23(18)16-24(26)14-21-12-7-13-22(15-24)25(21)17-20-10-4-3-5-11-20/h3-6,8-11,21-22,26H,7,12-17H2,1-2H3.
What are the key properties of 9-benzyl-3-[(2,6-dimethylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-ol?
9-benzyl-3-[(2,6-dimethylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-ol has a molecular weight of 349.52 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-3-[(2,6-dimethylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171962131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).