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

C22H30ClNO2 — CID 11957690

IUPAC4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol;hydrochloride
SMILESC[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1.Cl
InChIInChI=1S/C22H29NO2.ClH/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;1H/t17-,22+;/m0./s1
InChIKeyMKTZWXWTQQOMSH-OTCZLQCGSA-N
MW375.94 g/mol
LogP4.44
Rot. Bonds6

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

4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol;hydrochloride (PubChem CID 11957690) has the molecular formula C22H30ClNO2 and a molecular weight of 375.94 g/mol. Its IUPAC name is 4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol;hydrochloride
PubChem CID11957690
Molecular FormulaC22H30ClNO2
Molecular Weight375.94 g/mol
Exact Mass375.20
IUPAC Name4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol;hydrochloride
SMILESC[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1.Cl
InChIInChI=1S/C22H29NO2.ClH/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;1H/t17-,22+;/m0./s1
InChIKeyMKTZWXWTQQOMSH-OTCZLQCGSA-N
XLogP4.44
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.94
LogP ≤ 54.44
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;hydrochloride?
The IUPAC name of 4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol;hydrochloride (CID 11957690) is 4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol;hydrochloride.
What is the SMILES notation for 4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol;hydrochloride?
The canonical SMILES for 4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol;hydrochloride is C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1.Cl.
What is the InChIKey of 4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol;hydrochloride?
The InChIKey is MKTZWXWTQQOMSH-OTCZLQCGSA-N. The full InChI is InChI=1S/C22H29NO2.ClH/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;1H/t17-,22+;/m0./s1.
What are the key properties of 4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol;hydrochloride?
4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol;hydrochloride has a molecular weight of 375.94 g/mol, XLogP of 4.44, 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;hydrochloride is sourced from PubChem (CID 11957690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).