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

C22H24N2O — CID 146041894

IUPAC4-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2[C@H]3CC[C@@H]2[C@@](CO)(Cc2ccccc2)C3)cc1
InChIInChI=1S/C22H24N2O/c23-14-18-6-8-19(9-7-18)15-24-20-10-11-21(24)22(13-20,16-25)12-17-4-2-1-3-5-17/h1-9,20-21,25H,10-13,15-16H2/t20-,21+,22-/m0/s1
InChIKeyZOEMHKVKVARBHD-BDTNDASRSA-N
MW332.45 g/mol
LogP3.52
Rot. Bonds5

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

4-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzonitrile (PubChem CID 146041894) has the molecular formula C22H24N2O and a molecular weight of 332.45 g/mol. Its IUPAC name is 4-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzonitrile
PubChem CID146041894
Molecular FormulaC22H24N2O
Molecular Weight332.45 g/mol
Exact Mass332.19
IUPAC Name4-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2[C@H]3CC[C@@H]2[C@@](CO)(Cc2ccccc2)C3)cc1
InChIInChI=1S/C22H24N2O/c23-14-18-6-8-19(9-7-18)15-24-20-10-11-21(24)22(13-20,16-25)12-17-4-2-1-3-5-17/h1-9,20-21,25H,10-13,15-16H2/t20-,21+,22-/m0/s1
InChIKeyZOEMHKVKVARBHD-BDTNDASRSA-N
XLogP3.52
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzonitrile (CID 146041894) is 4-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzonitrile is N#Cc1ccc(CN2[C@H]3CC[C@@H]2[C@@](CO)(Cc2ccccc2)C3)cc1.
What is the InChIKey of 4-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzonitrile?
The InChIKey is ZOEMHKVKVARBHD-BDTNDASRSA-N. The full InChI is InChI=1S/C22H24N2O/c23-14-18-6-8-19(9-7-18)15-24-20-10-11-21(24)22(13-20,16-25)12-17-4-2-1-3-5-17/h1-9,20-21,25H,10-13,15-16H2/t20-,21+,22-/m0/s1.
What are the key properties of 4-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzonitrile?
4-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzonitrile has a molecular weight of 332.45 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzonitrile is sourced from PubChem (CID 146041894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).