bis(2-hydroxyethyl)-methyl-[(2-methylphenyl)methyl]azanium

C13H22NO2+ — CID 87786138

IUPACbis(2-hydroxyethyl)-methyl-[(2-methylphenyl)methyl]azanium
SMILESCc1ccccc1C[N+](C)(CCO)CCO
InChIInChI=1S/C13H22NO2/c1-12-5-3-4-6-13(12)11-14(2,7-9-15)8-10-16/h3-6,15-16H,7-11H2,1-2H3/q+1
InChIKeyVTWKNNOHXNQOCG-UHFFFAOYSA-N
MW224.32 g/mol
LogP0.93
Rot. Bonds6

About bis(2-hydroxyethyl)-methyl-[(2-methylphenyl)methyl]azanium

bis(2-hydroxyethyl)-methyl-[(2-methylphenyl)methyl]azanium (PubChem CID 87786138) has the molecular formula C13H22NO2+ and a molecular weight of 224.32 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-methyl-[(2-methylphenyl)methyl]azanium.

Molecular Properties

Compound Namebis(2-hydroxyethyl)-methyl-[(2-methylphenyl)methyl]azanium
PubChem CID87786138
Molecular FormulaC13H22NO2+
Molecular Weight224.32 g/mol
Exact Mass224.16
IUPAC Namebis(2-hydroxyethyl)-methyl-[(2-methylphenyl)methyl]azanium
SMILESCc1ccccc1C[N+](C)(CCO)CCO
InChIInChI=1S/C13H22NO2/c1-12-5-3-4-6-13(12)11-14(2,7-9-15)8-10-16/h3-6,15-16H,7-11H2,1-2H3/q+1
InChIKeyVTWKNNOHXNQOCG-UHFFFAOYSA-N
XLogP0.93
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-1-(2-methylphenyl)methanamine oxide
CID 134893793
chloroform;2-(2-methylphenyl)ethanol
CID 68926647
methane;methanidyl-dimethyl-[(2-methylphenyl)methyl]azanium;yttrium
CID 161114175
tris[(2-hydroxy-3-methylphenyl)methyl]-methylazanium
CID 140618052
2-[2-[2-(2-methylphenyl)ethyl]phenyl]ethanol
CID 44723654
ethanol;2-(2-methylphenyl)ethanol
CID 69408748
3-hydroxypropyl-[[2-[[3-hydroxypropyl(dimethyl)azaniumyl]methyl]phenyl]methyl]-dimethylazanium
CID 12034190
benzyl-(2-hydroxyethyl)-methyl-tetradecylazanium
CID 14068053
2-[2-hydroxyethyl-[(2-methylphenyl)methyl]amino]ethanol
CID 44719349
(Z)-5-(2-methylphenyl)pent-3-en-1-ol
CID 117267923
CID 57429570
CID 57429570
2-(2-methylphenyl)acetic acid
CID 67440217

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)-methyl-[(2-methylphenyl)methyl]azanium?
The IUPAC name of bis(2-hydroxyethyl)-methyl-[(2-methylphenyl)methyl]azanium (CID 87786138) is bis(2-hydroxyethyl)-methyl-[(2-methylphenyl)methyl]azanium.
What is the SMILES notation for bis(2-hydroxyethyl)-methyl-[(2-methylphenyl)methyl]azanium?
The canonical SMILES for bis(2-hydroxyethyl)-methyl-[(2-methylphenyl)methyl]azanium is Cc1ccccc1C[N+](C)(CCO)CCO.
What is the InChIKey of bis(2-hydroxyethyl)-methyl-[(2-methylphenyl)methyl]azanium?
The InChIKey is VTWKNNOHXNQOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22NO2/c1-12-5-3-4-6-13(12)11-14(2,7-9-15)8-10-16/h3-6,15-16H,7-11H2,1-2H3/q+1.
What are the key properties of bis(2-hydroxyethyl)-methyl-[(2-methylphenyl)methyl]azanium?
bis(2-hydroxyethyl)-methyl-[(2-methylphenyl)methyl]azanium has a molecular weight of 224.32 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)-methyl-[(2-methylphenyl)methyl]azanium is sourced from PubChem (CID 87786138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).