[2-(3,4-dimethoxyphenyl)-2-oxoethyl]azanium chloride

C10H14ClNO3 — CID 16740542

IUPAC[2-(3,4-dimethoxyphenyl)-2-oxoethyl]azanium chloride
SMILESCOc1ccc(C(=O)C[NH3+])cc1OC.[Cl-]
InChIInChI=1S/C10H13NO3.ClH/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2;/h3-5H,6,11H2,1-2H3;1H
InChIKeyZULGIQDFVVMFMI-UHFFFAOYSA-N
MW231.68 g/mol
LogP-2.87
Rot. Bonds4

About [2-(3,4-dimethoxyphenyl)-2-oxoethyl]azanium chloride

[2-(3,4-dimethoxyphenyl)-2-oxoethyl]azanium chloride (PubChem CID 16740542) has the molecular formula C10H14ClNO3 and a molecular weight of 231.68 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-2-oxoethyl]azanium chloride.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl]azanium chloride
PubChem CID16740542
Molecular FormulaC10H14ClNO3
Molecular Weight231.68 g/mol
Exact Mass231.07
IUPAC Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl]azanium chloride
SMILESCOc1ccc(C(=O)C[NH3+])cc1OC.[Cl-]
InChIInChI=1S/C10H13NO3.ClH/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2;/h3-5H,6,11H2,1-2H3;1H
InChIKeyZULGIQDFVVMFMI-UHFFFAOYSA-N
XLogP-2.87
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 5-2.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]azanium chloride
CID 141138578
1-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 105094334
1-(3,4-dimethoxyphenyl)-3-[4-(hydroxymethyl)-3-methoxyphenyl]propane-1,3-dione
CID 70880614
1-(3,4-dimethoxyphenyl)-2-propan-2-ylsulfanylethanone
CID 65134393
3,4-dimethoxybenzoic acid;methanol
CID 144580050
1-(3,4-dimethoxyphenyl)-3-ethylsulfanylpropan-1-one
CID 15365888
1-cyclopropyl-3-(3,4-dimethoxyphenyl)propane-1,3-dione
CID 55204524
2-(2-chloro-4-fluorophenyl)-1-(3,4-dimethoxyphenyl)ethanone
CID 62621300
1-(3,4-dimethoxyphenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride
CID 44663108
4,4-bis(3,4-dimethoxyphenyl)but-3-en-2-one
CID 10154443
3-amino-1-(3,4-dimethoxyphenyl)-4-methoxybutan-1-one
CID 112629850

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl]azanium chloride?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl]azanium chloride (CID 16740542) is [2-(3,4-dimethoxyphenyl)-2-oxoethyl]azanium chloride.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-2-oxoethyl]azanium chloride?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-2-oxoethyl]azanium chloride is COc1ccc(C(=O)C[NH3+])cc1OC.[Cl-].
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-2-oxoethyl]azanium chloride?
The InChIKey is ZULGIQDFVVMFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3.ClH/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2;/h3-5H,6,11H2,1-2H3;1H.
What are the key properties of [2-(3,4-dimethoxyphenyl)-2-oxoethyl]azanium chloride?
[2-(3,4-dimethoxyphenyl)-2-oxoethyl]azanium chloride has a molecular weight of 231.68 g/mol, XLogP of -2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-2-oxoethyl]azanium chloride is sourced from PubChem (CID 16740542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).