2-amino-1-(3,4-diethoxyphenyl)ethanone;hydrochloride

C12H18ClNO3 — CID 131632754

IUPAC2-amino-1-(3,4-diethoxyphenyl)ethanone;hydrochloride
SMILESCCOc1ccc(C(=O)CN)cc1OCC.Cl
InChIInChI=1S/C12H17NO3.ClH/c1-3-15-11-6-5-9(10(14)8-13)7-12(11)16-4-2;/h5-7H,3-4,8,13H2,1-2H3;1H
InChIKeyYLFXUBUFMZBGRI-UHFFFAOYSA-N
MW259.73 g/mol
LogP2.05
Rot. Bonds6

About 2-amino-1-(3,4-diethoxyphenyl)ethanone;hydrochloride

2-amino-1-(3,4-diethoxyphenyl)ethanone;hydrochloride (PubChem CID 131632754) has the molecular formula C12H18ClNO3 and a molecular weight of 259.73 g/mol. Its IUPAC name is 2-amino-1-(3,4-diethoxyphenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-amino-1-(3,4-diethoxyphenyl)ethanone;hydrochloride
PubChem CID131632754
Molecular FormulaC12H18ClNO3
Molecular Weight259.73 g/mol
Exact Mass259.10
IUPAC Name2-amino-1-(3,4-diethoxyphenyl)ethanone;hydrochloride
SMILESCCOc1ccc(C(=O)CN)cc1OCC.Cl
InChIInChI=1S/C12H17NO3.ClH/c1-3-15-11-6-5-9(10(14)8-13)7-12(11)16-4-2;/h5-7H,3-4,8,13H2,1-2H3;1H
InChIKeyYLFXUBUFMZBGRI-UHFFFAOYSA-N
XLogP2.05
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.73
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(3,4-dioctoxyphenyl)ethanone
CID 170860475
bis(3,4-diethoxyphenyl)methanone
CID 135325793
2-[4-(2-aminoacetyl)-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetic acid
CID 23356773
ethyl 3,4-diethoxybenzoate
CID 586407
1-(3,4-diethoxyphenyl)-3,3-dimethylbutan-1-one
CID 43337636
1-(3,4-diethoxyphenyl)-2-(methylamino)ethanone
CID 116553831
1-(4-butoxy-3-ethoxyphenyl)propan-1-one
CID 83952161
3-amino-1-(3,4-diethoxyphenyl)hexan-1-one
CID 116607978
2-[1-(aminomethyl)cyclobutyl]-1-(3,4-diethoxyphenyl)ethanone
CID 116599582
1-(3,4-diethoxyphenyl)pent-4-en-1-one
CID 114974982
1-(3,4-diethoxyphenyl)-2,2-dimethylpropan-1-one
CID 43337638
3,4-diethoxy-N,N-dimethylbenzamide
CID 3370911

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3,4-diethoxyphenyl)ethanone;hydrochloride?
The IUPAC name of 2-amino-1-(3,4-diethoxyphenyl)ethanone;hydrochloride (CID 131632754) is 2-amino-1-(3,4-diethoxyphenyl)ethanone;hydrochloride.
What is the SMILES notation for 2-amino-1-(3,4-diethoxyphenyl)ethanone;hydrochloride?
The canonical SMILES for 2-amino-1-(3,4-diethoxyphenyl)ethanone;hydrochloride is CCOc1ccc(C(=O)CN)cc1OCC.Cl.
What is the InChIKey of 2-amino-1-(3,4-diethoxyphenyl)ethanone;hydrochloride?
The InChIKey is YLFXUBUFMZBGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3.ClH/c1-3-15-11-6-5-9(10(14)8-13)7-12(11)16-4-2;/h5-7H,3-4,8,13H2,1-2H3;1H.
What are the key properties of 2-amino-1-(3,4-diethoxyphenyl)ethanone;hydrochloride?
2-amino-1-(3,4-diethoxyphenyl)ethanone;hydrochloride has a molecular weight of 259.73 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3,4-diethoxyphenyl)ethanone;hydrochloride is sourced from PubChem (CID 131632754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).