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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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).