3-amino-1-(6-chloro-2,3,4-trimethoxyphenyl)propan-1-one

C12H16ClNO4 — CID 117436956

IUPAC3-amino-1-(6-chloro-2,3,4-trimethoxyphenyl)propan-1-one
SMILESCOc1cc(Cl)c(C(=O)CCN)c(OC)c1OC
InChIInChI=1S/C12H16ClNO4/c1-16-9-6-7(13)10(8(15)4-5-14)12(18-3)11(9)17-2/h6H,4-5,14H2,1-3H3
InChIKeyWUJGQUXNOOZKME-UHFFFAOYSA-N
MW273.72 g/mol
LogP1.90
Rot. Bonds6

About 3-amino-1-(6-chloro-2,3,4-trimethoxyphenyl)propan-1-one

3-amino-1-(6-chloro-2,3,4-trimethoxyphenyl)propan-1-one (PubChem CID 117436956) has the molecular formula C12H16ClNO4 and a molecular weight of 273.72 g/mol. Its IUPAC name is 3-amino-1-(6-chloro-2,3,4-trimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-amino-1-(6-chloro-2,3,4-trimethoxyphenyl)propan-1-one
PubChem CID117436956
Molecular FormulaC12H16ClNO4
Molecular Weight273.72 g/mol
Exact Mass273.08
IUPAC Name3-amino-1-(6-chloro-2,3,4-trimethoxyphenyl)propan-1-one
SMILESCOc1cc(Cl)c(C(=O)CCN)c(OC)c1OC
InChIInChI=1S/C12H16ClNO4/c1-16-9-6-7(13)10(8(15)4-5-14)12(18-3)11(9)17-2/h6H,4-5,14H2,1-3H3
InChIKeyWUJGQUXNOOZKME-UHFFFAOYSA-N
XLogP1.90
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-1-(6-chloro-3-hydroxy-2-methoxyphenyl)propan-1-one
CID 117331388
3-amino-1-(3,5-dichloro-2-methoxyphenyl)propan-1-one
CID 82296158
2-amino-1-(2-chloro-3-fluoro-5,6-dimethoxyphenyl)ethanone
CID 84706246
3-amino-1-(3-chloro-5-fluoro-2-methoxyphenyl)propan-1-one
CID 84794927
3-amino-1-(5-chloro-2-methoxy-4-methylphenyl)propan-1-one
CID 82288095
3-amino-1-(5-chloro-3-methoxy-2-methylphenyl)propan-1-one
CID 117327645
3-amino-1-(4-chloro-2-hydroxy-5-methoxyphenyl)propan-1-one
CID 117331390
3-amino-1-(2,3,6-trifluoro-5-methoxyphenyl)propan-1-one
CID 117337381
3-amino-1-[2,6-dimethoxy-4-(methoxymethyl)phenyl]propan-1-one
CID 117385904
3-amino-1-(2,4-difluoro-6-methoxyphenyl)propan-1-one
CID 84783757
3-amino-1-(2-bromo-6-methoxy-3,5-dimethylphenyl)propan-1-one
CID 117461043
ethyl 2-(6-chloro-2-ethyl-3,4-dimethoxyphenyl)-2-oxoacetate
CID 117484389

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(6-chloro-2,3,4-trimethoxyphenyl)propan-1-one?
The IUPAC name of 3-amino-1-(6-chloro-2,3,4-trimethoxyphenyl)propan-1-one (CID 117436956) is 3-amino-1-(6-chloro-2,3,4-trimethoxyphenyl)propan-1-one.
What is the SMILES notation for 3-amino-1-(6-chloro-2,3,4-trimethoxyphenyl)propan-1-one?
The canonical SMILES for 3-amino-1-(6-chloro-2,3,4-trimethoxyphenyl)propan-1-one is COc1cc(Cl)c(C(=O)CCN)c(OC)c1OC.
What is the InChIKey of 3-amino-1-(6-chloro-2,3,4-trimethoxyphenyl)propan-1-one?
The InChIKey is WUJGQUXNOOZKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4/c1-16-9-6-7(13)10(8(15)4-5-14)12(18-3)11(9)17-2/h6H,4-5,14H2,1-3H3.
What are the key properties of 3-amino-1-(6-chloro-2,3,4-trimethoxyphenyl)propan-1-one?
3-amino-1-(6-chloro-2,3,4-trimethoxyphenyl)propan-1-one has a molecular weight of 273.72 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(6-chloro-2,3,4-trimethoxyphenyl)propan-1-one is sourced from PubChem (CID 117436956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).