dibutyl-[2-(2,6-dimethylphenoxy)-2-oxoethyl]azanium chloride

C18H30ClNO2 — CID 16204

IUPACdibutyl-[2-(2,6-dimethylphenoxy)-2-oxoethyl]azanium chloride
SMILESCCCC[NH+](CCCC)CC(=O)Oc1c(C)cccc1C.[Cl-]
InChIInChI=1S/C18H29NO2.ClH/c1-5-7-12-19(13-8-6-2)14-17(20)21-18-15(3)10-9-11-16(18)4;/h9-11H,5-8,12-14H2,1-4H3;1H
InChIKeyFTIHLTHVAHEREF-UHFFFAOYSA-N
MW327.90 g/mol
LogP-0.30
Rot. Bonds9

About dibutyl-[2-(2,6-dimethylphenoxy)-2-oxoethyl]azanium chloride

dibutyl-[2-(2,6-dimethylphenoxy)-2-oxoethyl]azanium chloride (PubChem CID 16204) has the molecular formula C18H30ClNO2 and a molecular weight of 327.90 g/mol. Its IUPAC name is dibutyl-[2-(2,6-dimethylphenoxy)-2-oxoethyl]azanium chloride.

Molecular Properties

Compound Namedibutyl-[2-(2,6-dimethylphenoxy)-2-oxoethyl]azanium chloride
PubChem CID16204
Molecular FormulaC18H30ClNO2
Molecular Weight327.90 g/mol
Exact Mass327.20
IUPAC Namedibutyl-[2-(2,6-dimethylphenoxy)-2-oxoethyl]azanium chloride
SMILESCCCC[NH+](CCCC)CC(=O)Oc1c(C)cccc1C.[Cl-]
InChIInChI=1S/C18H29NO2.ClH/c1-5-7-12-19(13-8-6-2)14-17(20)21-18-15(3)10-9-11-16(18)4;/h9-11H,5-8,12-14H2,1-4H3;1H
InChIKeyFTIHLTHVAHEREF-UHFFFAOYSA-N
XLogP-0.30
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.90
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dimethylphenyl) 4-aminobutanoate
CID 67242908
(2,6-dimethylphenyl) 2-chloroacetate
CID 54160838
(2-heptanoyloxy-3-methylphenyl) heptanoate
CID 90024069
(2,6-dimethylphenyl) 2-phenoxyacetate
CID 678664
(2,6-dimethylphenyl) 4-heptoxybenzoate
CID 23011865
(2,6-dimethylphenyl) 5-butyl-2-hydroxybenzoate
CID 19021925
(2,6-dimethylphenyl) 3-(2-bromo-4,5-dimethoxyphenyl)propanoate
CID 1406368
(2-amino-6-bromophenyl) hexanoate
CID 174983414
(2-amino-6-methylphenyl) N-butylcarbamate
CID 91044635
(2,6-dihydroxyphenyl) octadecanoate
CID 67788955
5-O-(2-tert-butyl-6-methylphenyl) 1-O-hexyl pentanedioate
CID 91708960
(2-methyl-6-prop-2-enoxyphenyl) butanoate
CID 174356346

Frequently Asked Questions

What is the IUPAC name of dibutyl-[2-(2,6-dimethylphenoxy)-2-oxoethyl]azanium chloride?
The IUPAC name of dibutyl-[2-(2,6-dimethylphenoxy)-2-oxoethyl]azanium chloride (CID 16204) is dibutyl-[2-(2,6-dimethylphenoxy)-2-oxoethyl]azanium chloride.
What is the SMILES notation for dibutyl-[2-(2,6-dimethylphenoxy)-2-oxoethyl]azanium chloride?
The canonical SMILES for dibutyl-[2-(2,6-dimethylphenoxy)-2-oxoethyl]azanium chloride is CCCC[NH+](CCCC)CC(=O)Oc1c(C)cccc1C.[Cl-].
What is the InChIKey of dibutyl-[2-(2,6-dimethylphenoxy)-2-oxoethyl]azanium chloride?
The InChIKey is FTIHLTHVAHEREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2.ClH/c1-5-7-12-19(13-8-6-2)14-17(20)21-18-15(3)10-9-11-16(18)4;/h9-11H,5-8,12-14H2,1-4H3;1H.
What are the key properties of dibutyl-[2-(2,6-dimethylphenoxy)-2-oxoethyl]azanium chloride?
dibutyl-[2-(2,6-dimethylphenoxy)-2-oxoethyl]azanium chloride has a molecular weight of 327.90 g/mol, XLogP of -0.30, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-[2-(2,6-dimethylphenoxy)-2-oxoethyl]azanium chloride is sourced from PubChem (CID 16204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).