4-(3-ethylphenyl)-1-hydroxy-1-methylpiperazin-1-ium

C13H21N2O+ — CID 145226331

IUPAC4-(3-ethylphenyl)-1-hydroxy-1-methylpiperazin-1-ium
SMILESCCc1cccc(N2CC[N+](C)(O)CC2)c1
InChIInChI=1S/C13H21N2O/c1-3-12-5-4-6-13(11-12)14-7-9-15(2,16)10-8-14/h4-6,11,16H,3,7-10H2,1-2H3/q+1
InChIKeyDWLUSPHKGMOYLY-UHFFFAOYSA-N
MW221.32 g/mol
LogP1.90
Rot. Bonds2

About 4-(3-ethylphenyl)-1-hydroxy-1-methylpiperazin-1-ium

4-(3-ethylphenyl)-1-hydroxy-1-methylpiperazin-1-ium (PubChem CID 145226331) has the molecular formula C13H21N2O+ and a molecular weight of 221.32 g/mol. Its IUPAC name is 4-(3-ethylphenyl)-1-hydroxy-1-methylpiperazin-1-ium.

Molecular Properties

Compound Name4-(3-ethylphenyl)-1-hydroxy-1-methylpiperazin-1-ium
PubChem CID145226331
Molecular FormulaC13H21N2O+
Molecular Weight221.32 g/mol
Exact Mass221.16
IUPAC Name4-(3-ethylphenyl)-1-hydroxy-1-methylpiperazin-1-ium
SMILESCCc1cccc(N2CC[N+](C)(O)CC2)c1
InChIInChI=1S/C13H21N2O/c1-3-12-5-4-6-13(11-12)14-7-9-15(2,16)10-8-14/h4-6,11,16H,3,7-10H2,1-2H3/q+1
InChIKeyDWLUSPHKGMOYLY-UHFFFAOYSA-N
XLogP1.90
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-ethylphenyl)piperazine;hydrochloride
CID 19911472
1-[4-(3-ethylphenyl)piperazin-1-yl]ethanethione
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1-(3-ethylphenyl)-N-methylpiperidin-4-amine
CID 43315435
1-cyclopropyl-3-[1-(3-ethylphenyl)piperidin-4-yl]thiourea
CID 48926076
ethane;1-(3-ethylphenyl)-4-(3-methylbutyl)piperazine
CID 176934415
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CID 15124551
3-(4,4-diethylpiperazin-4-ium-1-yl)phenol
CID 127039966
(2R,6R)-4-(3-ethylphenyl)-2,6-dimethylmorpholine
CID 165121156
4-(3-ethylphenyl)morpholine-2,6-dione
CID 63777941
(2S)-4-(3-ethylphenyl)-2,6-dimethylmorpholine
CID 59545911
(3-pyrrolidin-1-ylphenyl)methanol
CID 7162062

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylphenyl)-1-hydroxy-1-methylpiperazin-1-ium?
The IUPAC name of 4-(3-ethylphenyl)-1-hydroxy-1-methylpiperazin-1-ium (CID 145226331) is 4-(3-ethylphenyl)-1-hydroxy-1-methylpiperazin-1-ium.
What is the SMILES notation for 4-(3-ethylphenyl)-1-hydroxy-1-methylpiperazin-1-ium?
The canonical SMILES for 4-(3-ethylphenyl)-1-hydroxy-1-methylpiperazin-1-ium is CCc1cccc(N2CC[N+](C)(O)CC2)c1.
What is the InChIKey of 4-(3-ethylphenyl)-1-hydroxy-1-methylpiperazin-1-ium?
The InChIKey is DWLUSPHKGMOYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N2O/c1-3-12-5-4-6-13(11-12)14-7-9-15(2,16)10-8-14/h4-6,11,16H,3,7-10H2,1-2H3/q+1.
What are the key properties of 4-(3-ethylphenyl)-1-hydroxy-1-methylpiperazin-1-ium?
4-(3-ethylphenyl)-1-hydroxy-1-methylpiperazin-1-ium has a molecular weight of 221.32 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylphenyl)-1-hydroxy-1-methylpiperazin-1-ium is sourced from PubChem (CID 145226331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).