bis(2-hydroxyethyl)azanium;2-(4-chloro-2-methylphenoxy)acetate

C13H20ClNO5 — CID 164512318

IUPACbis(2-hydroxyethyl)azanium;2-(4-chloro-2-methylphenoxy)acetate
SMILESCc1cc(Cl)ccc1OCC(=O)[O-].OCC[NH2+]CCO
InChIInChI=1S/C9H9ClO3.C4H11NO2/c1-6-4-7(10)2-3-8(6)13-5-9(11)12;6-3-1-5-2-4-7/h2-4H,5H2,1H3,(H,11,12);5-7H,1-4H2
InChIKeyXQAVWNJMMDWIKG-UHFFFAOYSA-N
MW305.76 g/mol
LogP-1.69
Rot. Bonds7

About bis(2-hydroxyethyl)azanium;2-(4-chloro-2-methylphenoxy)acetate

bis(2-hydroxyethyl)azanium;2-(4-chloro-2-methylphenoxy)acetate (PubChem CID 164512318) has the molecular formula C13H20ClNO5 and a molecular weight of 305.76 g/mol. Its IUPAC name is bis(2-hydroxyethyl)azanium;2-(4-chloro-2-methylphenoxy)acetate.

Molecular Properties

Compound Namebis(2-hydroxyethyl)azanium;2-(4-chloro-2-methylphenoxy)acetate
PubChem CID164512318
Molecular FormulaC13H20ClNO5
Molecular Weight305.76 g/mol
Exact Mass305.10
IUPAC Namebis(2-hydroxyethyl)azanium;2-(4-chloro-2-methylphenoxy)acetate
SMILESCc1cc(Cl)ccc1OCC(=O)[O-].OCC[NH2+]CCO
InChIInChI=1S/C9H9ClO3.C4H11NO2/c1-6-4-7(10)2-3-8(6)13-5-9(11)12;6-3-1-5-2-4-7/h2-4H,5H2,1H3,(H,11,12);5-7H,1-4H2
InChIKeyXQAVWNJMMDWIKG-UHFFFAOYSA-N
XLogP-1.69
TPSA106.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 5-1.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

disodium bis(2-(2,4-dichlorophenoxy)acetate)
CID 66727836
sodium;2-(4-chloro-2-methylphenoxy)acetate;N-(3,4-dichlorophenyl)propanamide
CID 165360337
1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-one
CID 79396132
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
acetyl 2-(4-chloro-2-methylphenoxy)acetate
CID 175377307
2-(4-chloro-2-methylphenoxy)-N-(methylcarbamoyl)acetamide
CID 4805018
2-(4-chloro-2-methylphenoxy)-N-(4-hydroxy-2-methylbutan-2-yl)acetamide
CID 115869894
2-[4-[2-[4-(carboxylatomethoxy)-3-methylphenyl]propan-2-yl]-2-methylphenoxy]acetate
CID 4228987
2-(4-chloro-2-methylphenoxy)-1-cyclopropylethanone
CID 63906456
2-(4-chloro-2-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79403806
N'-[2-(4-chloro-2-methylphenoxy)acetyl]-2-(4-chlorophenoxy)acetohydrazide
CID 5186778
2-(4-chloro-2-methylphenoxy)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 17173653

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)azanium;2-(4-chloro-2-methylphenoxy)acetate?
The IUPAC name of bis(2-hydroxyethyl)azanium;2-(4-chloro-2-methylphenoxy)acetate (CID 164512318) is bis(2-hydroxyethyl)azanium;2-(4-chloro-2-methylphenoxy)acetate.
What is the SMILES notation for bis(2-hydroxyethyl)azanium;2-(4-chloro-2-methylphenoxy)acetate?
The canonical SMILES for bis(2-hydroxyethyl)azanium;2-(4-chloro-2-methylphenoxy)acetate is Cc1cc(Cl)ccc1OCC(=O)[O-].OCC[NH2+]CCO.
What is the InChIKey of bis(2-hydroxyethyl)azanium;2-(4-chloro-2-methylphenoxy)acetate?
The InChIKey is XQAVWNJMMDWIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO3.C4H11NO2/c1-6-4-7(10)2-3-8(6)13-5-9(11)12;6-3-1-5-2-4-7/h2-4H,5H2,1H3,(H,11,12);5-7H,1-4H2.
What are the key properties of bis(2-hydroxyethyl)azanium;2-(4-chloro-2-methylphenoxy)acetate?
bis(2-hydroxyethyl)azanium;2-(4-chloro-2-methylphenoxy)acetate has a molecular weight of 305.76 g/mol, XLogP of -1.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)azanium;2-(4-chloro-2-methylphenoxy)acetate is sourced from PubChem (CID 164512318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).