3-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]phenol

C21H25NO2 — CID 146042138

IUPAC3-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]phenol
SMILESOC[C@]1(Cc2ccccc2)C[C@@H]2CC[C@H]1N2Cc1cccc(O)c1
InChIInChI=1S/C21H25NO2/c23-15-21(12-16-5-2-1-3-6-16)13-18-9-10-20(21)22(18)14-17-7-4-8-19(24)11-17/h1-8,11,18,20,23-24H,9-10,12-15H2/t18-,20+,21-/m0/s1
InChIKeyWXRJETTWBCVTSA-TYPHKJRUSA-N
MW323.44 g/mol
LogP3.35
Rot. Bonds5

About 3-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]phenol

3-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]phenol (PubChem CID 146042138) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 3-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]phenol.

Molecular Properties

Compound Name3-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]phenol
PubChem CID146042138
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name3-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]phenol
SMILESOC[C@]1(Cc2ccccc2)C[C@@H]2CC[C@H]1N2Cc1cccc(O)c1
InChIInChI=1S/C21H25NO2/c23-15-21(12-16-5-2-1-3-6-16)13-18-9-10-20(21)22(18)14-17-7-4-8-19(24)11-17/h1-8,11,18,20,23-24H,9-10,12-15H2/t18-,20+,21-/m0/s1
InChIKeyWXRJETTWBCVTSA-TYPHKJRUSA-N
XLogP3.35
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R,2R,4S)-2-benzyl-7-[(3,5-dimethoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol
CID 146044423
4-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzonitrile
CID 146041894
4-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzamide
CID 146045320
[(1S,2S,4R)-2-benzyl-7-[(1-ethylpyrazol-3-yl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol
CID 165422531
2-[[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one
CID 165424860
5-[[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 165425436
[(1R,2R,4S)-7-[(3-chloro-4-fluorophenyl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol
CID 146044149
3-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-N-propan-2-ylpropanamide;formic acid
CID 166598794
3-[[(1R,2R,4S)-2-benzyl-2-(methylcarbamoyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzoic acid
CID 154820299
1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-3-thiophen-3-ylpropan-1-one
CID 146038475
[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(2-chloro-5-fluorophenyl)methanone
CID 154564761
[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone
CID 154568140

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]phenol?
The IUPAC name of 3-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]phenol (CID 146042138) is 3-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]phenol.
What is the SMILES notation for 3-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]phenol?
The canonical SMILES for 3-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]phenol is OC[C@]1(Cc2ccccc2)C[C@@H]2CC[C@H]1N2Cc1cccc(O)c1.
What is the InChIKey of 3-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]phenol?
The InChIKey is WXRJETTWBCVTSA-TYPHKJRUSA-N. The full InChI is InChI=1S/C21H25NO2/c23-15-21(12-16-5-2-1-3-6-16)13-18-9-10-20(21)22(18)14-17-7-4-8-19(24)11-17/h1-8,11,18,20,23-24H,9-10,12-15H2/t18-,20+,21-/m0/s1.
What are the key properties of 3-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]phenol?
3-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]phenol has a molecular weight of 323.44 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]phenol is sourced from PubChem (CID 146042138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).