2-(3-hydroxyphenyl)ethyl-prop-2-ynylazanium chloride

C11H14ClNO — CID 10921790

IUPAC2-(3-hydroxyphenyl)ethyl-prop-2-ynylazanium chloride
SMILESC#CC[NH2+]CCc1cccc(O)c1.[Cl-]
InChIInChI=1S/C11H13NO.ClH/c1-2-7-12-8-6-10-4-3-5-11(13)9-10;/h1,3-5,9,12-13H,6-8H2;1H
InChIKeyINDXYPZFLDFIIG-UHFFFAOYSA-N
MW211.69 g/mol
LogP-2.86
Rot. Bonds4

About 2-(3-hydroxyphenyl)ethyl-prop-2-ynylazanium chloride

2-(3-hydroxyphenyl)ethyl-prop-2-ynylazanium chloride (PubChem CID 10921790) has the molecular formula C11H14ClNO and a molecular weight of 211.69 g/mol. Its IUPAC name is 2-(3-hydroxyphenyl)ethyl-prop-2-ynylazanium chloride.

Molecular Properties

Compound Name2-(3-hydroxyphenyl)ethyl-prop-2-ynylazanium chloride
PubChem CID10921790
Molecular FormulaC11H14ClNO
Molecular Weight211.69 g/mol
Exact Mass211.08
IUPAC Name2-(3-hydroxyphenyl)ethyl-prop-2-ynylazanium chloride
SMILESC#CC[NH2+]CCc1cccc(O)c1.[Cl-]
InChIInChI=1S/C11H13NO.ClH/c1-2-7-12-8-6-10-4-3-5-11(13)9-10;/h1,3-5,9,12-13H,6-8H2;1H
InChIKeyINDXYPZFLDFIIG-UHFFFAOYSA-N
XLogP-2.86
TPSA36.84 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.69
LogP ≤ 5-2.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyphenyl)ethyl-prop-2-ynylazanium chloride?
The IUPAC name of 2-(3-hydroxyphenyl)ethyl-prop-2-ynylazanium chloride (CID 10921790) is 2-(3-hydroxyphenyl)ethyl-prop-2-ynylazanium chloride.
What is the SMILES notation for 2-(3-hydroxyphenyl)ethyl-prop-2-ynylazanium chloride?
The canonical SMILES for 2-(3-hydroxyphenyl)ethyl-prop-2-ynylazanium chloride is C#CC[NH2+]CCc1cccc(O)c1.[Cl-].
What is the InChIKey of 2-(3-hydroxyphenyl)ethyl-prop-2-ynylazanium chloride?
The InChIKey is INDXYPZFLDFIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO.ClH/c1-2-7-12-8-6-10-4-3-5-11(13)9-10;/h1,3-5,9,12-13H,6-8H2;1H.
What are the key properties of 2-(3-hydroxyphenyl)ethyl-prop-2-ynylazanium chloride?
2-(3-hydroxyphenyl)ethyl-prop-2-ynylazanium chloride has a molecular weight of 211.69 g/mol, XLogP of -2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyphenyl)ethyl-prop-2-ynylazanium chloride is sourced from PubChem (CID 10921790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).