benzyl-(1-chloro-2-hydroxypropyl)-dimethylazanium chloride

C12H19Cl2NO — CID 174737498

IUPACbenzyl-(1-chloro-2-hydroxypropyl)-dimethylazanium chloride
SMILESCC(O)C(Cl)[N+](C)(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C12H19ClNO.ClH/c1-10(15)12(13)14(2,3)9-11-7-5-4-6-8-11;/h4-8,10,12,15H,9H2,1-3H3;1H/q+1;/p-1
InChIKeyKNHURLOXCKASLC-UHFFFAOYSA-M
MW264.20 g/mol
LogP-0.79
Rot. Bonds4

About benzyl-(1-chloro-2-hydroxypropyl)-dimethylazanium chloride

benzyl-(1-chloro-2-hydroxypropyl)-dimethylazanium chloride (PubChem CID 174737498) has the molecular formula C12H19Cl2NO and a molecular weight of 264.20 g/mol. Its IUPAC name is benzyl-(1-chloro-2-hydroxypropyl)-dimethylazanium chloride.

Molecular Properties

Compound Namebenzyl-(1-chloro-2-hydroxypropyl)-dimethylazanium chloride
PubChem CID174737498
Molecular FormulaC12H19Cl2NO
Molecular Weight264.20 g/mol
Exact Mass263.08
IUPAC Namebenzyl-(1-chloro-2-hydroxypropyl)-dimethylazanium chloride
SMILESCC(O)C(Cl)[N+](C)(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C12H19ClNO.ClH/c1-10(15)12(13)14(2,3)9-11-7-5-4-6-8-11;/h4-8,10,12,15H,9H2,1-3H3;1H/q+1;/p-1
InChIKeyKNHURLOXCKASLC-UHFFFAOYSA-M
XLogP-0.79
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

benzyl-(1-hydroxypropyl)-dimethylazanium chloride
CID 139855182
benzyl-[1-[4-[1-[benzyl(dimethyl)azaniumyl]ethyl]phenyl]ethyl]-dimethylazanium
CID 89119591
benzyl-dimethyl-propan-2-ylazanium hydroxide
CID 155661128
benzyl-(1-hydroxy-2-phenylpropyl)-dimethylazanium
CID 58225776
dibenzyl(dihydroxy)azanium
CID 87501623
benzyl-[3-[[3-[[3-[benzyl(dimethyl)azaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium tetrachloride
CID 21097406
benzyl-[1-(4-chlorophenyl)ethyl]-dimethylazanium
CID 174544121
benzyl-tert-butyl-dimethylazanium;propan-2-ol
CID 174436471
tribenzyl(2-hydroxypropyl)azanium
CID 58570197
benzyl-dimethyl-propan-2-ylazanium isocyanate
CID 23311583
benzyl-methyl-di(propan-2-yl)azanium hydroxide
CID 87910500
benzyl-dimethyl-[1-(2-methylprop-2-enoylamino)ethyl]azanium chloride
CID 87841033

Frequently Asked Questions

What is the IUPAC name of benzyl-(1-chloro-2-hydroxypropyl)-dimethylazanium chloride?
The IUPAC name of benzyl-(1-chloro-2-hydroxypropyl)-dimethylazanium chloride (CID 174737498) is benzyl-(1-chloro-2-hydroxypropyl)-dimethylazanium chloride.
What is the SMILES notation for benzyl-(1-chloro-2-hydroxypropyl)-dimethylazanium chloride?
The canonical SMILES for benzyl-(1-chloro-2-hydroxypropyl)-dimethylazanium chloride is CC(O)C(Cl)[N+](C)(C)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-(1-chloro-2-hydroxypropyl)-dimethylazanium chloride?
The InChIKey is KNHURLOXCKASLC-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H19ClNO.ClH/c1-10(15)12(13)14(2,3)9-11-7-5-4-6-8-11;/h4-8,10,12,15H,9H2,1-3H3;1H/q+1;/p-1.
What are the key properties of benzyl-(1-chloro-2-hydroxypropyl)-dimethylazanium chloride?
benzyl-(1-chloro-2-hydroxypropyl)-dimethylazanium chloride has a molecular weight of 264.20 g/mol, XLogP of -0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(1-chloro-2-hydroxypropyl)-dimethylazanium chloride is sourced from PubChem (CID 174737498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).