4-ethyl-2-[2-(1-methylpiperidin-2-yl)-1-phenylethyl]phenol;hydron;bromide

C22H30BrNO — CID 157458003

IUPAC4-ethyl-2-[2-(1-methylpiperidin-2-yl)-1-phenylethyl]phenol;hydron;bromide
SMILESCCc1ccc(O)c(C(CC2CCCCN2C)c2ccccc2)c1.[Br-].[H+]
InChIInChI=1S/C22H29NO.BrH/c1-3-17-12-13-22(24)21(15-17)20(18-9-5-4-6-10-18)16-19-11-7-8-14-23(19)2;/h4-6,9-10,12-13,15,19-20,24H,3,7-8,11,14,16H2,1-2H3;1H
InChIKeyAUCZZOBIXOKUMZ-UHFFFAOYSA-N
MW404.39 g/mol
LogP2.08
Rot. Bonds5

About 4-ethyl-2-[2-(1-methylpiperidin-2-yl)-1-phenylethyl]phenol;hydron;bromide

4-ethyl-2-[2-(1-methylpiperidin-2-yl)-1-phenylethyl]phenol;hydron;bromide (PubChem CID 157458003) has the molecular formula C22H30BrNO and a molecular weight of 404.39 g/mol. Its IUPAC name is 4-ethyl-2-[2-(1-methylpiperidin-2-yl)-1-phenylethyl]phenol;hydron;bromide.

Molecular Properties

Compound Name4-ethyl-2-[2-(1-methylpiperidin-2-yl)-1-phenylethyl]phenol;hydron;bromide
PubChem CID157458003
Molecular FormulaC22H30BrNO
Molecular Weight404.39 g/mol
Exact Mass403.15
IUPAC Name4-ethyl-2-[2-(1-methylpiperidin-2-yl)-1-phenylethyl]phenol;hydron;bromide
SMILESCCc1ccc(O)c(C(CC2CCCCN2C)c2ccccc2)c1.[Br-].[H+]
InChIInChI=1S/C22H29NO.BrH/c1-3-17-12-13-22(24)21(15-17)20(18-9-5-4-6-10-18)16-19-11-7-8-14-23(19)2;/h4-6,9-10,12-13,15,19-20,24H,3,7-8,11,14,16H2,1-2H3;1H
InChIKeyAUCZZOBIXOKUMZ-UHFFFAOYSA-N
XLogP2.08
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-2-[(2R)-1-methylpiperidin-2-yl]-1-phenylethanol;hydrochloride
CID 24842687
N-ethyl-2-(1-methylpiperidin-2-yl)-1-phenylethanamine
CID 57173334
2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-ethylphenol
CID 22677023
(2S)-2-[(2S)-2-(methoxymethoxy)-2-phenylethyl]-1-methylpiperidine
CID 11708725
1-methyl-2-[(3E,5Z)-3-methyl-2-phenylhepta-3,5-dienyl]piperidine
CID 146188955
1-(1-methylazepan-2-yl)propan-2-ol
CID 114338740
2-(benzhydryloxymethyl)-1-methylpiperidine
CID 23337120
3-[(S)-[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]phenol
CID 129360203
4-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzene-1,2-diol
CID 94064047
(5-ethyl-2-hydroxyphenyl)-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone
CID 110911190
2-[4-[(1-methylpiperidin-2-yl)methyl]piperazin-1-yl]-1-phenylethanol
CID 111113369
3-(2-ethylazepan-1-yl)-1-phenylpropan-1-ol
CID 104692074

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[2-(1-methylpiperidin-2-yl)-1-phenylethyl]phenol;hydron;bromide?
The IUPAC name of 4-ethyl-2-[2-(1-methylpiperidin-2-yl)-1-phenylethyl]phenol;hydron;bromide (CID 157458003) is 4-ethyl-2-[2-(1-methylpiperidin-2-yl)-1-phenylethyl]phenol;hydron;bromide.
What is the SMILES notation for 4-ethyl-2-[2-(1-methylpiperidin-2-yl)-1-phenylethyl]phenol;hydron;bromide?
The canonical SMILES for 4-ethyl-2-[2-(1-methylpiperidin-2-yl)-1-phenylethyl]phenol;hydron;bromide is CCc1ccc(O)c(C(CC2CCCCN2C)c2ccccc2)c1.[Br-].[H+].
What is the InChIKey of 4-ethyl-2-[2-(1-methylpiperidin-2-yl)-1-phenylethyl]phenol;hydron;bromide?
The InChIKey is AUCZZOBIXOKUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO.BrH/c1-3-17-12-13-22(24)21(15-17)20(18-9-5-4-6-10-18)16-19-11-7-8-14-23(19)2;/h4-6,9-10,12-13,15,19-20,24H,3,7-8,11,14,16H2,1-2H3;1H.
What are the key properties of 4-ethyl-2-[2-(1-methylpiperidin-2-yl)-1-phenylethyl]phenol;hydron;bromide?
4-ethyl-2-[2-(1-methylpiperidin-2-yl)-1-phenylethyl]phenol;hydron;bromide has a molecular weight of 404.39 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[2-(1-methylpiperidin-2-yl)-1-phenylethyl]phenol;hydron;bromide is sourced from PubChem (CID 157458003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).