(3-hydroxy-3-methyl-4-phenylbutyl)-dimethylazanium chloride

C13H22ClNO — CID 2905056

IUPAC(3-hydroxy-3-methyl-4-phenylbutyl)-dimethylazanium chloride
SMILESC[NH+](C)CCC(C)(O)Cc1ccccc1.[Cl-]
InChIInChI=1S/C13H21NO.ClH/c1-13(15,9-10-14(2)3)11-12-7-5-4-6-8-12;/h4-8,15H,9-11H2,1-3H3;1H
InChIKeyFBGMEDYIFDIMPV-UHFFFAOYSA-N
MW243.78 g/mol
LogP-2.48
Rot. Bonds5

About (3-hydroxy-3-methyl-4-phenylbutyl)-dimethylazanium chloride

(3-hydroxy-3-methyl-4-phenylbutyl)-dimethylazanium chloride (PubChem CID 2905056) has the molecular formula C13H22ClNO and a molecular weight of 243.78 g/mol. Its IUPAC name is (3-hydroxy-3-methyl-4-phenylbutyl)-dimethylazanium chloride.

Molecular Properties

Compound Name(3-hydroxy-3-methyl-4-phenylbutyl)-dimethylazanium chloride
PubChem CID2905056
Molecular FormulaC13H22ClNO
Molecular Weight243.78 g/mol
Exact Mass243.14
IUPAC Name(3-hydroxy-3-methyl-4-phenylbutyl)-dimethylazanium chloride
SMILESC[NH+](C)CCC(C)(O)Cc1ccccc1.[Cl-]
InChIInChI=1S/C13H21NO.ClH/c1-13(15,9-10-14(2)3)11-12-7-5-4-6-8-12;/h4-8,15H,9-11H2,1-3H3;1H
InChIKeyFBGMEDYIFDIMPV-UHFFFAOYSA-N
XLogP-2.48
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.78
LogP ≤ 5-2.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

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4-(p-Tolyl)piperidin-4-ol
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1-(Methylamino)-2-phenylpropan-2-ol
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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3-methyl-4-phenylbutyl)-dimethylazanium chloride?
The IUPAC name of (3-hydroxy-3-methyl-4-phenylbutyl)-dimethylazanium chloride (CID 2905056) is (3-hydroxy-3-methyl-4-phenylbutyl)-dimethylazanium chloride.
What is the SMILES notation for (3-hydroxy-3-methyl-4-phenylbutyl)-dimethylazanium chloride?
The canonical SMILES for (3-hydroxy-3-methyl-4-phenylbutyl)-dimethylazanium chloride is C[NH+](C)CCC(C)(O)Cc1ccccc1.[Cl-].
What is the InChIKey of (3-hydroxy-3-methyl-4-phenylbutyl)-dimethylazanium chloride?
The InChIKey is FBGMEDYIFDIMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO.ClH/c1-13(15,9-10-14(2)3)11-12-7-5-4-6-8-12;/h4-8,15H,9-11H2,1-3H3;1H.
What are the key properties of (3-hydroxy-3-methyl-4-phenylbutyl)-dimethylazanium chloride?
(3-hydroxy-3-methyl-4-phenylbutyl)-dimethylazanium chloride has a molecular weight of 243.78 g/mol, XLogP of -2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3-methyl-4-phenylbutyl)-dimethylazanium chloride is sourced from PubChem (CID 2905056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).