benzyl-(1-hydroxypropyl)-dimethylazanium chloride

C12H20ClNO — CID 139855182

IUPACbenzyl-(1-hydroxypropyl)-dimethylazanium chloride
SMILESCCC(O)[N+](C)(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C12H20NO.ClH/c1-4-12(14)13(2,3)10-11-8-6-5-7-9-11;/h5-9,12,14H,4,10H2,1-3H3;1H/q+1;/p-1
InChIKeyORAPSDLBKAANFN-UHFFFAOYSA-M
MW229.75 g/mol
LogP-1.00
Rot. Bonds4

About benzyl-(1-hydroxypropyl)-dimethylazanium chloride

benzyl-(1-hydroxypropyl)-dimethylazanium chloride (PubChem CID 139855182) has the molecular formula C12H20ClNO and a molecular weight of 229.75 g/mol. Its IUPAC name is benzyl-(1-hydroxypropyl)-dimethylazanium chloride.

Molecular Properties

Compound Namebenzyl-(1-hydroxypropyl)-dimethylazanium chloride
PubChem CID139855182
Molecular FormulaC12H20ClNO
Molecular Weight229.75 g/mol
Exact Mass229.12
IUPAC Namebenzyl-(1-hydroxypropyl)-dimethylazanium chloride
SMILESCCC(O)[N+](C)(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C12H20NO.ClH/c1-4-12(14)13(2,3)10-11-8-6-5-7-9-11;/h5-9,12,14H,4,10H2,1-3H3;1H/q+1;/p-1
InChIKeyORAPSDLBKAANFN-UHFFFAOYSA-M
XLogP-1.00
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.75
LogP ≤ 5-1.00
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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Related Compounds

benzyl-(1-chloro-2-hydroxypropyl)-dimethylazanium chloride
CID 174737498
benzyl-dimethyl-(1-sulfopropyl)azanium
CID 121335180
benzyl-dimethyl-propan-2-ylazanium hydroxide
CID 155661128
benzyl-[3-[[3-[[3-[benzyl(dimethyl)azaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium tetrachloride
CID 21097406
benzyl-(1-hydroxy-2-phenylpropyl)-dimethylazanium
CID 58225776
CID 87882196
CID 87882196
benzyl-[1-[4-[1-[benzyl(dimethyl)azaniumyl]ethyl]phenyl]ethyl]-dimethylazanium
CID 89119591
benzyl(triethyl)azanium;benzyl(trimethyl)azanium;dichloride
CID 141447337
benzyl-dimethyl-octadecan-3-ylazanium
CID 130404888
azane;benzyl-ethyl-dimethylazanium;chloride
CID 174615231
benzyl(trimethyl)azanium;hydroxymethanolate
CID 87247218
benzyl-ethyl-dimethylazanium;mercury;chloride
CID 174604450

Frequently Asked Questions

What is the IUPAC name of benzyl-(1-hydroxypropyl)-dimethylazanium chloride?
The IUPAC name of benzyl-(1-hydroxypropyl)-dimethylazanium chloride (CID 139855182) is benzyl-(1-hydroxypropyl)-dimethylazanium chloride.
What is the SMILES notation for benzyl-(1-hydroxypropyl)-dimethylazanium chloride?
The canonical SMILES for benzyl-(1-hydroxypropyl)-dimethylazanium chloride is CCC(O)[N+](C)(C)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-(1-hydroxypropyl)-dimethylazanium chloride?
The InChIKey is ORAPSDLBKAANFN-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H20NO.ClH/c1-4-12(14)13(2,3)10-11-8-6-5-7-9-11;/h5-9,12,14H,4,10H2,1-3H3;1H/q+1;/p-1.
What are the key properties of benzyl-(1-hydroxypropyl)-dimethylazanium chloride?
benzyl-(1-hydroxypropyl)-dimethylazanium chloride has a molecular weight of 229.75 g/mol, XLogP of -1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(1-hydroxypropyl)-dimethylazanium chloride is sourced from PubChem (CID 139855182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).