2-(4-cyanophenoxy)ethyl-[3-(3-cyanophenoxy)-2-hydroxypropyl]azanium chloride

C19H20ClN3O3 — CID 110169473

IUPAC2-(4-cyanophenoxy)ethyl-[3-(3-cyanophenoxy)-2-hydroxypropyl]azanium chloride
SMILESN#Cc1ccc(OCC[NH2+]CC(O)COc2cccc(C#N)c2)cc1.[Cl-]
InChIInChI=1S/C19H19N3O3.ClH/c20-11-15-4-6-18(7-5-15)24-9-8-22-13-17(23)14-25-19-3-1-2-16(10-19)12-21;/h1-7,10,17,22-23H,8-9,13-14H2;1H
InChIKeyJOFHJSFBTWDQKP-UHFFFAOYSA-N
MW373.84 g/mol
LogP-2.18
Rot. Bonds9

About 2-(4-cyanophenoxy)ethyl-[3-(3-cyanophenoxy)-2-hydroxypropyl]azanium chloride

2-(4-cyanophenoxy)ethyl-[3-(3-cyanophenoxy)-2-hydroxypropyl]azanium chloride (PubChem CID 110169473) has the molecular formula C19H20ClN3O3 and a molecular weight of 373.84 g/mol. Its IUPAC name is 2-(4-cyanophenoxy)ethyl-[3-(3-cyanophenoxy)-2-hydroxypropyl]azanium chloride.

Molecular Properties

Compound Name2-(4-cyanophenoxy)ethyl-[3-(3-cyanophenoxy)-2-hydroxypropyl]azanium chloride
PubChem CID110169473
Molecular FormulaC19H20ClN3O3
Molecular Weight373.84 g/mol
Exact Mass373.12
IUPAC Name2-(4-cyanophenoxy)ethyl-[3-(3-cyanophenoxy)-2-hydroxypropyl]azanium chloride
SMILESN#Cc1ccc(OCC[NH2+]CC(O)COc2cccc(C#N)c2)cc1.[Cl-]
InChIInChI=1S/C19H19N3O3.ClH/c20-11-15-4-6-18(7-5-15)24-9-8-22-13-17(23)14-25-19-3-1-2-16(10-19)12-21;/h1-7,10,17,22-23H,8-9,13-14H2;1H
InChIKeyJOFHJSFBTWDQKP-UHFFFAOYSA-N
XLogP-2.18
TPSA102.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 5-2.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-hydroxy-3-phenoxypropoxy)benzonitrile
CID 109414644
3-(2-hydroxypropoxy)benzonitrile
CID 54593211
3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzonitrile
CID 43288704
3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 22686799
3-[3-(2,2-dimethylpropylamino)-2-hydroxypropoxy]benzonitrile
CID 61166644
3-[3-(2-aminophenoxy)-2-hydroxypropoxy]benzonitrile
CID 62268306
3-[3-[ethyl(2-methylpropyl)amino]-2-hydroxypropoxy]benzonitrile
CID 43289073
3-[2-hydroxy-3-(4-methoxybutan-2-ylamino)propoxy]benzonitrile
CID 64604865
3-(3,3,3-trifluoro-2-hydroxypropoxy)benzonitrile
CID 63901285
3-(2-hydroxy-3-piperidin-1-ylpropoxy)benzonitrile
CID 43288773
3-[2-hydroxy-3-(pyrrol-1-ylamino)propoxy]benzonitrile
CID 79100947
3-[3-[1-cyanopropan-2-yl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 63225286

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenoxy)ethyl-[3-(3-cyanophenoxy)-2-hydroxypropyl]azanium chloride?
The IUPAC name of 2-(4-cyanophenoxy)ethyl-[3-(3-cyanophenoxy)-2-hydroxypropyl]azanium chloride (CID 110169473) is 2-(4-cyanophenoxy)ethyl-[3-(3-cyanophenoxy)-2-hydroxypropyl]azanium chloride.
What is the SMILES notation for 2-(4-cyanophenoxy)ethyl-[3-(3-cyanophenoxy)-2-hydroxypropyl]azanium chloride?
The canonical SMILES for 2-(4-cyanophenoxy)ethyl-[3-(3-cyanophenoxy)-2-hydroxypropyl]azanium chloride is N#Cc1ccc(OCC[NH2+]CC(O)COc2cccc(C#N)c2)cc1.[Cl-].
What is the InChIKey of 2-(4-cyanophenoxy)ethyl-[3-(3-cyanophenoxy)-2-hydroxypropyl]azanium chloride?
The InChIKey is JOFHJSFBTWDQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3.ClH/c20-11-15-4-6-18(7-5-15)24-9-8-22-13-17(23)14-25-19-3-1-2-16(10-19)12-21;/h1-7,10,17,22-23H,8-9,13-14H2;1H.
What are the key properties of 2-(4-cyanophenoxy)ethyl-[3-(3-cyanophenoxy)-2-hydroxypropyl]azanium chloride?
2-(4-cyanophenoxy)ethyl-[3-(3-cyanophenoxy)-2-hydroxypropyl]azanium chloride has a molecular weight of 373.84 g/mol, XLogP of -2.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenoxy)ethyl-[3-(3-cyanophenoxy)-2-hydroxypropyl]azanium chloride is sourced from PubChem (CID 110169473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).