2-[dimethyl(phenyl)azaniumyl]acetate;hydrochloride

C10H14ClNO2 — CID 171375902

IUPAC2-[dimethyl(phenyl)azaniumyl]acetate;hydrochloride
SMILESC[N+](C)(CC(=O)[O-])c1ccccc1.Cl
InChIInChI=1S/C10H13NO2.ClH/c1-11(2,8-10(12)13)9-6-4-3-5-7-9;/h3-7H,8H2,1-2H3;1H
InChIKeyBJYLCNXNSJQOFP-UHFFFAOYSA-N
MW215.68 g/mol
LogP0.43
Rot. Bonds3

About 2-[dimethyl(phenyl)azaniumyl]acetate;hydrochloride

2-[dimethyl(phenyl)azaniumyl]acetate;hydrochloride (PubChem CID 171375902) has the molecular formula C10H14ClNO2 and a molecular weight of 215.68 g/mol. Its IUPAC name is 2-[dimethyl(phenyl)azaniumyl]acetate;hydrochloride.

Molecular Properties

Compound Name2-[dimethyl(phenyl)azaniumyl]acetate;hydrochloride
PubChem CID171375902
Molecular FormulaC10H14ClNO2
Molecular Weight215.68 g/mol
Exact Mass215.07
IUPAC Name2-[dimethyl(phenyl)azaniumyl]acetate;hydrochloride
SMILESC[N+](C)(CC(=O)[O-])c1ccccc1.Cl
InChIInChI=1S/C10H13NO2.ClH/c1-11(2,8-10(12)13)9-6-4-3-5-7-9;/h3-7H,8H2,1-2H3;1H
InChIKeyBJYLCNXNSJQOFP-UHFFFAOYSA-N
XLogP0.43
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.68
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

propanoate;trimethyl(phenyl)azanium
CID 70571170
dimethyl-phenyl-prop-2-enylazanium acetate
CID 163299639
benzyl-dimethyl-phenylazanium;oxalic acid
CID 154975848
oxalate;bis(trimethyl(phenyl)azanium)
CID 66900184
propanoate;triethyl(phenyl)azanium
CID 146567529
benzyl(trimethyl)azanium;propanoate
CID 87903949
benzyltin(3+) triacetate
CID 161126164
lithium 2-phenylacetate
CID 19205773
(triphenylazaniumyl)formate
CID 70464916
azane;phenylmercury(1+);acetate
CID 90478884
CID 131842560
CID 131842560
benzyl(triethyl)azanium;hydrogen carbonate
CID 29687

Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl(phenyl)azaniumyl]acetate;hydrochloride?
The IUPAC name of 2-[dimethyl(phenyl)azaniumyl]acetate;hydrochloride (CID 171375902) is 2-[dimethyl(phenyl)azaniumyl]acetate;hydrochloride.
What is the SMILES notation for 2-[dimethyl(phenyl)azaniumyl]acetate;hydrochloride?
The canonical SMILES for 2-[dimethyl(phenyl)azaniumyl]acetate;hydrochloride is C[N+](C)(CC(=O)[O-])c1ccccc1.Cl.
What is the InChIKey of 2-[dimethyl(phenyl)azaniumyl]acetate;hydrochloride?
The InChIKey is BJYLCNXNSJQOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2.ClH/c1-11(2,8-10(12)13)9-6-4-3-5-7-9;/h3-7H,8H2,1-2H3;1H.
What are the key properties of 2-[dimethyl(phenyl)azaniumyl]acetate;hydrochloride?
2-[dimethyl(phenyl)azaniumyl]acetate;hydrochloride has a molecular weight of 215.68 g/mol, XLogP of 0.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl(phenyl)azaniumyl]acetate;hydrochloride is sourced from PubChem (CID 171375902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).