4-[(1S)-1-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol

C22H29NO2 — CID 90803091

IUPAC4-[(1S)-1-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol
SMILESCC(C)[C@](O)(c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H29NO2/c1-17(2)22(25,20-8-10-21(24)11-9-20)23-14-12-19(13-15-23)16-18-6-4-3-5-7-18/h3-11,17,19,24-25H,12-16H2,1-2H3/t22-/m0/s1
InChIKeyBSWNNBHDIRLTDX-QFIPXVFZSA-N
MW339.48 g/mol
LogP4.15
Rot. Bonds5

About 4-[(1S)-1-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol

4-[(1S)-1-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol (PubChem CID 90803091) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 4-[(1S)-1-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol.

Molecular Properties

Compound Name4-[(1S)-1-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol
PubChem CID90803091
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name4-[(1S)-1-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol
SMILESCC(C)[C@](O)(c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H29NO2/c1-17(2)22(25,20-8-10-21(24)11-9-20)23-14-12-19(13-15-23)16-18-6-4-3-5-7-18/h3-11,17,19,24-25H,12-16H2,1-2H3/t22-/m0/s1
InChIKeyBSWNNBHDIRLTDX-QFIPXVFZSA-N
XLogP4.15
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2S)-2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol
CID 138753340
4-[(1S,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol
CID 6603988
4-[(1R,2R)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol
CID 54452622
4-benzyl-1-propan-2-ylpiperidine
CID 22959492
4-[(1S)-4-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylbutyl]phenol
CID 56974173
4-benzyl-1-(2-methylbutan-2-yl)piperidine
CID 70930058
1-(4-benzylpiperidin-1-yl)-2-methylpropan-2-ol
CID 39350302
benzoic acid;4-[3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol
CID 174298684
2-(4-benzylpiperidin-1-yl)propanoic acid
CID 20986530
4-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-2-ol
CID 66455203
tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate
CID 11026789
4-benzyl-1-methoxypiperidine
CID 146666995

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol?
The IUPAC name of 4-[(1S)-1-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol (CID 90803091) is 4-[(1S)-1-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol.
What is the SMILES notation for 4-[(1S)-1-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol?
The canonical SMILES for 4-[(1S)-1-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol is CC(C)[C@](O)(c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 4-[(1S)-1-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol?
The InChIKey is BSWNNBHDIRLTDX-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H29NO2/c1-17(2)22(25,20-8-10-21(24)11-9-20)23-14-12-19(13-15-23)16-18-6-4-3-5-7-18/h3-11,17,19,24-25H,12-16H2,1-2H3/t22-/m0/s1.
What are the key properties of 4-[(1S)-1-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol?
4-[(1S)-1-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol has a molecular weight of 339.48 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol is sourced from PubChem (CID 90803091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).