2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]phenol

C21H28NO+ — CID 146188961

IUPAC2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]phenol
SMILESC[N+]1(C)CCCCC1CC(c1ccccc1)c1ccccc1O
InChIInChI=1S/C21H27NO/c1-22(2)15-9-8-12-18(22)16-20(17-10-4-3-5-11-17)19-13-6-7-14-21(19)23/h3-7,10-11,13-14,18,20H,8-9,12,15-16H2,1-2H3/p+1
InChIKeyMHNKGXTWTRTTLW-UHFFFAOYSA-O
MW310.46 g/mol
LogP4.54
Rot. Bonds4

About 2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]phenol

2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]phenol (PubChem CID 146188961) has the molecular formula C21H28NO+ and a molecular weight of 310.46 g/mol. Its IUPAC name is 2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]phenol.

Molecular Properties

Compound Name2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]phenol
PubChem CID146188961
Molecular FormulaC21H28NO+
Molecular Weight310.46 g/mol
Exact Mass310.22
IUPAC Name2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]phenol
SMILESC[N+]1(C)CCCCC1CC(c1ccccc1)c1ccccc1O
InChIInChI=1S/C21H27NO/c1-22(2)15-9-8-12-18(22)16-20(17-10-4-3-5-11-17)19-13-6-7-14-21(19)23/h3-7,10-11,13-14,18,20H,8-9,12,15-16H2,1-2H3/p+1
InChIKeyMHNKGXTWTRTTLW-UHFFFAOYSA-O
XLogP4.54
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]-5-fluorophenol
CID 146189203
[2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]-4-methylphenyl] 2-methylpropanoate
CID 156687158
1,1-dimethyl-2-[[(4-methylphenyl)-phenylmethoxy]methyl]piperidin-1-ium bromide
CID 3047852
2-[3-[1-(2-methylprop-2-enyl)pyrrolidin-1-ium-1-yl]-1-phenylpropyl]phenol bromide
CID 11429958
2-[3-(2-hydroxyphenyl)-1,3-diphenylpropyl]phenol
CID 151789465
1-(3,3-diphenylpropyl)-1-methylpyrrolidin-1-ium
CID 3031608
2-(1-phenylpentyl)phenol
CID 19601156
(2-cyclopentyl-1-phenylethyl)benzene
CID 138978826
2-[2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)ethyl]phenyl]-4-methylphenol
CID 175820338
2-(1-phenylnonyl)phenol
CID 67177643
4-ethyl-2-[2-(1-methylpiperidin-2-yl)-1-phenylethyl]phenol;hydron;bromide
CID 157458003
3-(1-phenylpropyl)benzene-1,2-diol
CID 139729676

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]phenol?
The IUPAC name of 2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]phenol (CID 146188961) is 2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]phenol.
What is the SMILES notation for 2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]phenol?
The canonical SMILES for 2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]phenol is C[N+]1(C)CCCCC1CC(c1ccccc1)c1ccccc1O.
What is the InChIKey of 2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]phenol?
The InChIKey is MHNKGXTWTRTTLW-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27NO/c1-22(2)15-9-8-12-18(22)16-20(17-10-4-3-5-11-17)19-13-6-7-14-21(19)23/h3-7,10-11,13-14,18,20H,8-9,12,15-16H2,1-2H3/p+1.
What are the key properties of 2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]phenol?
2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]phenol has a molecular weight of 310.46 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]phenol is sourced from PubChem (CID 146188961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).