2-(2-hydroxyethoxy)ethyl-[(3-prop-2-enoxyphenyl)methyl]azanium

C14H22NO3+ — CID 7937291

IUPAC2-(2-hydroxyethoxy)ethyl-[(3-prop-2-enoxyphenyl)methyl]azanium
SMILESC=CCOc1cccc(C[NH2+]CCOCCO)c1
InChIInChI=1S/C14H21NO3/c1-2-8-18-14-5-3-4-13(11-14)12-15-6-9-17-10-7-16/h2-5,11,15-16H,1,6-10,12H2/p+1
InChIKeyXMSIERNKNWPHBZ-UHFFFAOYSA-O
MW252.33 g/mol
LogP0.32
Rot. Bonds10

About 2-(2-hydroxyethoxy)ethyl-[(3-prop-2-enoxyphenyl)methyl]azanium

2-(2-hydroxyethoxy)ethyl-[(3-prop-2-enoxyphenyl)methyl]azanium (PubChem CID 7937291) has the molecular formula C14H22NO3+ and a molecular weight of 252.33 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)ethyl-[(3-prop-2-enoxyphenyl)methyl]azanium.

Molecular Properties

Compound Name2-(2-hydroxyethoxy)ethyl-[(3-prop-2-enoxyphenyl)methyl]azanium
PubChem CID7937291
Molecular FormulaC14H22NO3+
Molecular Weight252.33 g/mol
Exact Mass252.16
IUPAC Name2-(2-hydroxyethoxy)ethyl-[(3-prop-2-enoxyphenyl)methyl]azanium
SMILESC=CCOc1cccc(C[NH2+]CCOCCO)c1
InChIInChI=1S/C14H21NO3/c1-2-8-18-14-5-3-4-13(11-14)12-15-6-9-17-10-7-16/h2-5,11,15-16H,1,6-10,12H2/p+1
InChIKeyXMSIERNKNWPHBZ-UHFFFAOYSA-O
XLogP0.32
TPSA55.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxybutyl-[(3-prop-2-enoxyphenyl)methyl]azanium
CID 7937283
1-prop-2-enoxy-3-prop-2-enylbenzene
CID 67362226
4-hydroxybutyl-[(4-prop-2-enoxyphenyl)methyl]azanium
CID 7937261
cyclopentyl-[(3-prop-2-enoxyphenyl)methyl]azanium
CID 7937281
2-methoxyethyl-[(3-phenylmethoxyphenyl)methyl]azanium
CID 7324179
N-[(3-prop-2-enoxyphenyl)methyl]prop-2-en-1-amine
CID 54849975
2-[2-(3-bromophenoxy)ethoxy]ethyl-(2-hydroxyethyl)azanium
CID 2299743
(3-prop-2-enoxyphenyl)azanium
CID 59822882
2-[3-(aminomethyl)phenoxy]ethanol
CID 21465373
2-[2-[3-[3-[2-(2-hydroxyethoxy)ethoxy]phenyl]phenoxy]ethoxy]ethanol
CID 102155693
1-prop-2-enyl-3-propoxybenzene
CID 91655995
2-[2-[3-[(tert-butylamino)methyl]phenoxy]ethoxy]ethanol
CID 63058258

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethoxy)ethyl-[(3-prop-2-enoxyphenyl)methyl]azanium?
The IUPAC name of 2-(2-hydroxyethoxy)ethyl-[(3-prop-2-enoxyphenyl)methyl]azanium (CID 7937291) is 2-(2-hydroxyethoxy)ethyl-[(3-prop-2-enoxyphenyl)methyl]azanium.
What is the SMILES notation for 2-(2-hydroxyethoxy)ethyl-[(3-prop-2-enoxyphenyl)methyl]azanium?
The canonical SMILES for 2-(2-hydroxyethoxy)ethyl-[(3-prop-2-enoxyphenyl)methyl]azanium is C=CCOc1cccc(C[NH2+]CCOCCO)c1.
What is the InChIKey of 2-(2-hydroxyethoxy)ethyl-[(3-prop-2-enoxyphenyl)methyl]azanium?
The InChIKey is XMSIERNKNWPHBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H21NO3/c1-2-8-18-14-5-3-4-13(11-14)12-15-6-9-17-10-7-16/h2-5,11,15-16H,1,6-10,12H2/p+1.
What are the key properties of 2-(2-hydroxyethoxy)ethyl-[(3-prop-2-enoxyphenyl)methyl]azanium?
2-(2-hydroxyethoxy)ethyl-[(3-prop-2-enoxyphenyl)methyl]azanium has a molecular weight of 252.33 g/mol, XLogP of 0.32, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethoxy)ethyl-[(3-prop-2-enoxyphenyl)methyl]azanium is sourced from PubChem (CID 7937291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).