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

C21H24ClNO2 — CID 146046032

IUPAC3-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-chlorophenol
SMILESOC[C@]1(Cc2ccccc2)C[C@@H]2CC[C@H]1N2Cc1cccc(O)c1Cl
InChIInChI=1S/C21H24ClNO2/c22-20-16(7-4-8-18(20)25)13-23-17-9-10-19(23)21(12-17,14-24)11-15-5-2-1-3-6-15/h1-8,17,19,24-25H,9-14H2/t17-,19+,21-/m0/s1
InChIKeyBYZCSOYNNJCZNT-DSKINZAPSA-N
MW357.88 g/mol
LogP4.00
Rot. Bonds5

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

3-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-chlorophenol (PubChem CID 146046032) has the molecular formula C21H24ClNO2 and a molecular weight of 357.88 g/mol. Its IUPAC name is 3-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-chlorophenol.

Molecular Properties

Compound Name3-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-chlorophenol
PubChem CID146046032
Molecular FormulaC21H24ClNO2
Molecular Weight357.88 g/mol
Exact Mass357.15
IUPAC Name3-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-chlorophenol
SMILESOC[C@]1(Cc2ccccc2)C[C@@H]2CC[C@H]1N2Cc1cccc(O)c1Cl
InChIInChI=1S/C21H24ClNO2/c22-20-16(7-4-8-18(20)25)13-23-17-9-10-19(23)21(12-17,14-24)11-15-5-2-1-3-6-15/h1-8,17,19,24-25H,9-14H2/t17-,19+,21-/m0/s1
InChIKeyBYZCSOYNNJCZNT-DSKINZAPSA-N
XLogP4.00
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.88
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-2-chlorophenol?
The IUPAC name of 3-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-chlorophenol (CID 146046032) is 3-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-chlorophenol.
What is the SMILES notation for 3-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-chlorophenol?
The canonical SMILES for 3-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-chlorophenol is OC[C@]1(Cc2ccccc2)C[C@@H]2CC[C@H]1N2Cc1cccc(O)c1Cl.
What is the InChIKey of 3-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-chlorophenol?
The InChIKey is BYZCSOYNNJCZNT-DSKINZAPSA-N. The full InChI is InChI=1S/C21H24ClNO2/c22-20-16(7-4-8-18(20)25)13-23-17-9-10-19(23)21(12-17,14-24)11-15-5-2-1-3-6-15/h1-8,17,19,24-25H,9-14H2/t17-,19+,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]-2-chlorophenol?
3-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-chlorophenol has a molecular weight of 357.88 g/mol, XLogP of 4.00, 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]-2-chlorophenol is sourced from PubChem (CID 146046032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).