(3-hydroxy-3-phenylpentyl)-dimethylazanium chloride

C13H22ClNO — CID 25661

IUPAC(3-hydroxy-3-phenylpentyl)-dimethylazanium chloride
SMILESCCC(O)(CC[NH+](C)C)c1ccccc1.[Cl-]
InChIInChI=1S/C13H21NO.ClH/c1-4-13(15,10-11-14(2)3)12-8-6-5-7-9-12;/h5-9,15H,4,10-11H2,1-3H3;1H
InChIKeyWGIUYFHTSCBFCL-UHFFFAOYSA-N
MW243.78 g/mol
LogP-2.18
Rot. Bonds5

About (3-hydroxy-3-phenylpentyl)-dimethylazanium chloride

(3-hydroxy-3-phenylpentyl)-dimethylazanium chloride (PubChem CID 25661) has the molecular formula C13H22ClNO and a molecular weight of 243.78 g/mol. Its IUPAC name is (3-hydroxy-3-phenylpentyl)-dimethylazanium chloride.

Molecular Properties

Compound Name(3-hydroxy-3-phenylpentyl)-dimethylazanium chloride
PubChem CID25661
Molecular FormulaC13H22ClNO
Molecular Weight243.78 g/mol
Exact Mass243.14
IUPAC Name(3-hydroxy-3-phenylpentyl)-dimethylazanium chloride
SMILESCCC(O)(CC[NH+](C)C)c1ccccc1.[Cl-]
InChIInChI=1S/C13H21NO.ClH/c1-4-13(15,10-11-14(2)3)12-8-6-5-7-9-12;/h5-9,15H,4,10-11H2,1-3H3;1H
InChIKeyWGIUYFHTSCBFCL-UHFFFAOYSA-N
XLogP-2.18
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 ≤ 5-2.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3-phenylpentyl)-dimethylazanium chloride?
The IUPAC name of (3-hydroxy-3-phenylpentyl)-dimethylazanium chloride (CID 25661) is (3-hydroxy-3-phenylpentyl)-dimethylazanium chloride.
What is the SMILES notation for (3-hydroxy-3-phenylpentyl)-dimethylazanium chloride?
The canonical SMILES for (3-hydroxy-3-phenylpentyl)-dimethylazanium chloride is CCC(O)(CC[NH+](C)C)c1ccccc1.[Cl-].
What is the InChIKey of (3-hydroxy-3-phenylpentyl)-dimethylazanium chloride?
The InChIKey is WGIUYFHTSCBFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO.ClH/c1-4-13(15,10-11-14(2)3)12-8-6-5-7-9-12;/h5-9,15H,4,10-11H2,1-3H3;1H.
What are the key properties of (3-hydroxy-3-phenylpentyl)-dimethylazanium chloride?
(3-hydroxy-3-phenylpentyl)-dimethylazanium chloride has a molecular weight of 243.78 g/mol, XLogP of -2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3-phenylpentyl)-dimethylazanium chloride is sourced from PubChem (CID 25661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).