4-[2-[(3R,4S)-3,4-dimethyl-4-phenylpiperidin-1-yl]ethyl]phenol;hydrobromide

C21H28BrNO — CID 70588688

IUPAC4-[2-[(3R,4S)-3,4-dimethyl-4-phenylpiperidin-1-yl]ethyl]phenol;hydrobromide
SMILESBr.C[C@H]1CN(CCc2ccc(O)cc2)CC[C@]1(C)c1ccccc1
InChIInChI=1S/C21H27NO.BrH/c1-17-16-22(14-12-18-8-10-20(23)11-9-18)15-13-21(17,2)19-6-4-3-5-7-19;/h3-11,17,23H,12-16H2,1-2H3;1H/t17-,21-;/m0./s1
InChIKeyPIYFRLYZHFIXHY-PVMVIUQGSA-N
MW390.37 g/mol
LogP4.81
Rot. Bonds4

About 4-[2-[(3R,4S)-3,4-dimethyl-4-phenylpiperidin-1-yl]ethyl]phenol;hydrobromide

4-[2-[(3R,4S)-3,4-dimethyl-4-phenylpiperidin-1-yl]ethyl]phenol;hydrobromide (PubChem CID 70588688) has the molecular formula C21H28BrNO and a molecular weight of 390.37 g/mol. Its IUPAC name is 4-[2-[(3R,4S)-3,4-dimethyl-4-phenylpiperidin-1-yl]ethyl]phenol;hydrobromide.

Molecular Properties

Compound Name4-[2-[(3R,4S)-3,4-dimethyl-4-phenylpiperidin-1-yl]ethyl]phenol;hydrobromide
PubChem CID70588688
Molecular FormulaC21H28BrNO
Molecular Weight390.37 g/mol
Exact Mass389.14
IUPAC Name4-[2-[(3R,4S)-3,4-dimethyl-4-phenylpiperidin-1-yl]ethyl]phenol;hydrobromide
SMILESBr.C[C@H]1CN(CCc2ccc(O)cc2)CC[C@]1(C)c1ccccc1
InChIInChI=1S/C21H27NO.BrH/c1-17-16-22(14-12-18-8-10-20(23)11-9-18)15-13-21(17,2)19-6-4-3-5-7-19;/h3-11,17,23H,12-16H2,1-2H3;1H/t17-,21-;/m0./s1
InChIKeyPIYFRLYZHFIXHY-PVMVIUQGSA-N
XLogP4.81
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4S)-3,4-dimethyl-1-[2-(4-nitrophenyl)ethyl]-4-phenylpiperidine;hydrochloride
CID 70588703
3-[(3R,4R)-3,4-dimethyl-1-(4-phenylbutyl)piperidin-4-yl]phenol
CID 10382459
3-[(3R,4R)-3,4-dimethyl-1-[2-(3-methylphenyl)ethyl]piperidin-4-yl]phenol
CID 10381553
3-[(3R,4R)-3,4-dimethyl-1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]phenol
CID 10087577
N-[3-[3,4-dimethyl-1-(2-phenylethyl)piperidin-4-yl]phenyl]methanesulfonamide
CID 23000924
3-[1-[(3S)-3-hydroxy-3-phenylpropyl]-3,4-dimethylpiperidin-4-yl]phenol
CID 67562037
(4aR,10bR)-10b-methyl-3-(2-phenylethyl)-1,2,4,4a,5,6-hexahydrobenzo[f]isoquinolin-9-ol
CID 70510265
3-[1-[2-(4-cyanophenyl)ethyl]-3,4-dimethylpiperidin-4-yl]benzamide
CID 11187573
3-[(3R,4R)-3,4-dimethyl-1-pentylpiperidin-4-yl]phenol
CID 10423544
3-[(3R,4R)-1-[3-(3-chlorophenyl)propyl]-3,4-dimethylpiperidin-4-yl]phenol
CID 10338422
4-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butan-2-one
CID 58583518
3-[(3R,4S)-1-[(3R)-3-hydroxy-4-methylpentyl]-3,4-dimethylpiperidin-4-yl]phenol
CID 18637263

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3R,4S)-3,4-dimethyl-4-phenylpiperidin-1-yl]ethyl]phenol;hydrobromide?
The IUPAC name of 4-[2-[(3R,4S)-3,4-dimethyl-4-phenylpiperidin-1-yl]ethyl]phenol;hydrobromide (CID 70588688) is 4-[2-[(3R,4S)-3,4-dimethyl-4-phenylpiperidin-1-yl]ethyl]phenol;hydrobromide.
What is the SMILES notation for 4-[2-[(3R,4S)-3,4-dimethyl-4-phenylpiperidin-1-yl]ethyl]phenol;hydrobromide?
The canonical SMILES for 4-[2-[(3R,4S)-3,4-dimethyl-4-phenylpiperidin-1-yl]ethyl]phenol;hydrobromide is Br.C[C@H]1CN(CCc2ccc(O)cc2)CC[C@]1(C)c1ccccc1.
What is the InChIKey of 4-[2-[(3R,4S)-3,4-dimethyl-4-phenylpiperidin-1-yl]ethyl]phenol;hydrobromide?
The InChIKey is PIYFRLYZHFIXHY-PVMVIUQGSA-N. The full InChI is InChI=1S/C21H27NO.BrH/c1-17-16-22(14-12-18-8-10-20(23)11-9-18)15-13-21(17,2)19-6-4-3-5-7-19;/h3-11,17,23H,12-16H2,1-2H3;1H/t17-,21-;/m0./s1.
What are the key properties of 4-[2-[(3R,4S)-3,4-dimethyl-4-phenylpiperidin-1-yl]ethyl]phenol;hydrobromide?
4-[2-[(3R,4S)-3,4-dimethyl-4-phenylpiperidin-1-yl]ethyl]phenol;hydrobromide has a molecular weight of 390.37 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3R,4S)-3,4-dimethyl-4-phenylpiperidin-1-yl]ethyl]phenol;hydrobromide is sourced from PubChem (CID 70588688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).