(3-chloro-2-hydroxypropyl)-dimethylazanium chloride

C5H13Cl2NO — CID 18936016

IUPAC(3-chloro-2-hydroxypropyl)-dimethylazanium chloride
SMILESC[NH+](C)CC(O)CCl.[Cl-]
InChIInChI=1S/C5H12ClNO.ClH/c1-7(2)4-5(8)3-6;/h5,8H,3-4H2,1-2H3;1H
InChIKeyWHDHZGMNEDEKTC-UHFFFAOYSA-N
MW174.07 g/mol
LogP-4.27
Rot. Bonds3

About (3-chloro-2-hydroxypropyl)-dimethylazanium chloride

(3-chloro-2-hydroxypropyl)-dimethylazanium chloride (PubChem CID 18936016) has the molecular formula C5H13Cl2NO and a molecular weight of 174.07 g/mol. Its IUPAC name is (3-chloro-2-hydroxypropyl)-dimethylazanium chloride.

Molecular Properties

Compound Name(3-chloro-2-hydroxypropyl)-dimethylazanium chloride
PubChem CID18936016
Molecular FormulaC5H13Cl2NO
Molecular Weight174.07 g/mol
Exact Mass173.04
IUPAC Name(3-chloro-2-hydroxypropyl)-dimethylazanium chloride
SMILESC[NH+](C)CC(O)CCl.[Cl-]
InChIInChI=1S/C5H12ClNO.ClH/c1-7(2)4-5(8)3-6;/h5,8H,3-4H2,1-2H3;1H
InChIKeyWHDHZGMNEDEKTC-UHFFFAOYSA-N
XLogP-4.27
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.07
LogP ≤ 5-4.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-hydroxypropyl)-dimethylazanium chloride?
The IUPAC name of (3-chloro-2-hydroxypropyl)-dimethylazanium chloride (CID 18936016) is (3-chloro-2-hydroxypropyl)-dimethylazanium chloride.
What is the SMILES notation for (3-chloro-2-hydroxypropyl)-dimethylazanium chloride?
The canonical SMILES for (3-chloro-2-hydroxypropyl)-dimethylazanium chloride is C[NH+](C)CC(O)CCl.[Cl-].
What is the InChIKey of (3-chloro-2-hydroxypropyl)-dimethylazanium chloride?
The InChIKey is WHDHZGMNEDEKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12ClNO.ClH/c1-7(2)4-5(8)3-6;/h5,8H,3-4H2,1-2H3;1H.
What are the key properties of (3-chloro-2-hydroxypropyl)-dimethylazanium chloride?
(3-chloro-2-hydroxypropyl)-dimethylazanium chloride has a molecular weight of 174.07 g/mol, XLogP of -4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-hydroxypropyl)-dimethylazanium chloride is sourced from PubChem (CID 18936016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).