(2-hydroxy-1-phenylpropan-2-yl)-trimethylazanium chloride

C12H20ClNO — CID 3026676

IUPAC(2-hydroxy-1-phenylpropan-2-yl)-trimethylazanium chloride
SMILESCC(O)(Cc1ccccc1)[N+](C)(C)C.[Cl-]
InChIInChI=1S/C12H20NO.ClH/c1-12(14,13(2,3)4)10-11-8-6-5-7-9-11;/h5-9,14H,10H2,1-4H3;1H/q+1;/p-1
InChIKeyYUUHSJHCFOIOTC-UHFFFAOYSA-M
MW229.75 g/mol
LogP-1.35
Rot. Bonds3

About (2-hydroxy-1-phenylpropan-2-yl)-trimethylazanium chloride

(2-hydroxy-1-phenylpropan-2-yl)-trimethylazanium chloride (PubChem CID 3026676) has the molecular formula C12H20ClNO and a molecular weight of 229.75 g/mol. Its IUPAC name is (2-hydroxy-1-phenylpropan-2-yl)-trimethylazanium chloride.

Molecular Properties

Compound Name(2-hydroxy-1-phenylpropan-2-yl)-trimethylazanium chloride
PubChem CID3026676
Molecular FormulaC12H20ClNO
Molecular Weight229.75 g/mol
Exact Mass229.12
IUPAC Name(2-hydroxy-1-phenylpropan-2-yl)-trimethylazanium chloride
SMILESCC(O)(Cc1ccccc1)[N+](C)(C)C.[Cl-]
InChIInChI=1S/C12H20NO.ClH/c1-12(14,13(2,3)4)10-11-8-6-5-7-9-11;/h5-9,14H,10H2,1-4H3;1H/q+1;/p-1
InChIKeyYUUHSJHCFOIOTC-UHFFFAOYSA-M
XLogP-1.35
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.75
LogP ≤ 5-1.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-1-phenylpropan-2-yl)-trimethylazanium chloride?
The IUPAC name of (2-hydroxy-1-phenylpropan-2-yl)-trimethylazanium chloride (CID 3026676) is (2-hydroxy-1-phenylpropan-2-yl)-trimethylazanium chloride.
What is the SMILES notation for (2-hydroxy-1-phenylpropan-2-yl)-trimethylazanium chloride?
The canonical SMILES for (2-hydroxy-1-phenylpropan-2-yl)-trimethylazanium chloride is CC(O)(Cc1ccccc1)[N+](C)(C)C.[Cl-].
What is the InChIKey of (2-hydroxy-1-phenylpropan-2-yl)-trimethylazanium chloride?
The InChIKey is YUUHSJHCFOIOTC-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H20NO.ClH/c1-12(14,13(2,3)4)10-11-8-6-5-7-9-11;/h5-9,14H,10H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (2-hydroxy-1-phenylpropan-2-yl)-trimethylazanium chloride?
(2-hydroxy-1-phenylpropan-2-yl)-trimethylazanium chloride has a molecular weight of 229.75 g/mol, XLogP of -1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-1-phenylpropan-2-yl)-trimethylazanium chloride is sourced from PubChem (CID 3026676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).