4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol

C22H29NO2 — CID 6604887

IUPAC4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol
SMILESC[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1
InChIInChI=1S/C22H29NO2/c1-17(22(25)20-7-9-21(24)10-8-20)16-23-13-11-19(12-14-23)15-18-5-3-2-4-6-18/h2-10,17,19,22,24-25H,11-16H2,1H3/t17-,22+/m0/s1
InChIKeyWVZSEUPGUDIELE-HTAPYJJXSA-N
MW339.48 g/mol
LogP4.02
Rot. Bonds6

About 4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol

4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol (PubChem CID 6604887) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol.

Molecular Properties

Compound Name4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol
PubChem CID6604887
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol
SMILESC[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1
InChIInChI=1S/C22H29NO2/c1-17(22(25)20-7-9-21(24)10-8-20)16-23-13-11-19(12-14-23)15-18-5-3-2-4-6-18/h2-10,17,19,22,24-25H,11-16H2,1H3/t17-,22+/m0/s1
InChIKeyWVZSEUPGUDIELE-HTAPYJJXSA-N
XLogP4.02
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol?
The IUPAC name of 4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol (CID 6604887) is 4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol.
What is the SMILES notation for 4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol?
The canonical SMILES for 4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol is C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1.
What is the InChIKey of 4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol?
The InChIKey is WVZSEUPGUDIELE-HTAPYJJXSA-N. The full InChI is InChI=1S/C22H29NO2/c1-17(22(25)20-7-9-21(24)10-8-20)16-23-13-11-19(12-14-23)15-18-5-3-2-4-6-18/h2-10,17,19,22,24-25H,11-16H2,1H3/t17-,22+/m0/s1.
What are the key properties of 4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol?
4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol has a molecular weight of 339.48 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol is sourced from PubChem (CID 6604887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).