(7-hydroxy-2,3-dihydro-1H-inden-1-yl)-methyl-prop-2-ynylazanium chloride

C13H16ClNO — CID 10922573

IUPAC(7-hydroxy-2,3-dihydro-1H-inden-1-yl)-methyl-prop-2-ynylazanium chloride
SMILESC#CC[NH+](C)C1CCc2cccc(O)c21.[Cl-]
InChIInChI=1S/C13H15NO.ClH/c1-3-9-14(2)11-8-7-10-5-4-6-12(15)13(10)11;/h1,4-6,11,15H,7-9H2,2H3;1H
InChIKeyLUQBYQSHZSZORA-UHFFFAOYSA-N
MW237.73 g/mol
LogP-2.47
Rot. Bonds2

About (7-hydroxy-2,3-dihydro-1H-inden-1-yl)-methyl-prop-2-ynylazanium chloride

(7-hydroxy-2,3-dihydro-1H-inden-1-yl)-methyl-prop-2-ynylazanium chloride (PubChem CID 10922573) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is (7-hydroxy-2,3-dihydro-1H-inden-1-yl)-methyl-prop-2-ynylazanium chloride.

Molecular Properties

Compound Name(7-hydroxy-2,3-dihydro-1H-inden-1-yl)-methyl-prop-2-ynylazanium chloride
PubChem CID10922573
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name(7-hydroxy-2,3-dihydro-1H-inden-1-yl)-methyl-prop-2-ynylazanium chloride
SMILESC#CC[NH+](C)C1CCc2cccc(O)c21.[Cl-]
InChIInChI=1S/C13H15NO.ClH/c1-3-9-14(2)11-8-7-10-5-4-6-12(15)13(10)11;/h1,4-6,11,15H,7-9H2,2H3;1H
InChIKeyLUQBYQSHZSZORA-UHFFFAOYSA-N
XLogP-2.47
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 5-2.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-2,3-dihydro-1H-inden-1-yl)-methyl-prop-2-ynylazanium chloride?
The IUPAC name of (7-hydroxy-2,3-dihydro-1H-inden-1-yl)-methyl-prop-2-ynylazanium chloride (CID 10922573) is (7-hydroxy-2,3-dihydro-1H-inden-1-yl)-methyl-prop-2-ynylazanium chloride.
What is the SMILES notation for (7-hydroxy-2,3-dihydro-1H-inden-1-yl)-methyl-prop-2-ynylazanium chloride?
The canonical SMILES for (7-hydroxy-2,3-dihydro-1H-inden-1-yl)-methyl-prop-2-ynylazanium chloride is C#CC[NH+](C)C1CCc2cccc(O)c21.[Cl-].
What is the InChIKey of (7-hydroxy-2,3-dihydro-1H-inden-1-yl)-methyl-prop-2-ynylazanium chloride?
The InChIKey is LUQBYQSHZSZORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO.ClH/c1-3-9-14(2)11-8-7-10-5-4-6-12(15)13(10)11;/h1,4-6,11,15H,7-9H2,2H3;1H.
What are the key properties of (7-hydroxy-2,3-dihydro-1H-inden-1-yl)-methyl-prop-2-ynylazanium chloride?
(7-hydroxy-2,3-dihydro-1H-inden-1-yl)-methyl-prop-2-ynylazanium chloride has a molecular weight of 237.73 g/mol, XLogP of -2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-2,3-dihydro-1H-inden-1-yl)-methyl-prop-2-ynylazanium chloride is sourced from PubChem (CID 10922573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).