4-amino-3-methyl-1-(2,4,5-trimethoxyphenyl)butan-1-one

C14H21NO4 — CID 116916153

IUPAC4-amino-3-methyl-1-(2,4,5-trimethoxyphenyl)butan-1-one
SMILESCOc1cc(OC)c(C(=O)CC(C)CN)cc1OC
InChIInChI=1S/C14H21NO4/c1-9(8-15)5-11(16)10-6-13(18-3)14(19-4)7-12(10)17-2/h6-7,9H,5,8,15H2,1-4H3
InChIKeyAAMMSDVFFYSCOP-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.88
Rot. Bonds7

About 4-amino-3-methyl-1-(2,4,5-trimethoxyphenyl)butan-1-one

4-amino-3-methyl-1-(2,4,5-trimethoxyphenyl)butan-1-one (PubChem CID 116916153) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 4-amino-3-methyl-1-(2,4,5-trimethoxyphenyl)butan-1-one.

Molecular Properties

Compound Name4-amino-3-methyl-1-(2,4,5-trimethoxyphenyl)butan-1-one
PubChem CID116916153
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name4-amino-3-methyl-1-(2,4,5-trimethoxyphenyl)butan-1-one
SMILESCOc1cc(OC)c(C(=O)CC(C)CN)cc1OC
InChIInChI=1S/C14H21NO4/c1-9(8-15)5-11(16)10-6-13(18-3)14(19-4)7-12(10)17-2/h6-7,9H,5,8,15H2,1-4H3
InChIKeyAAMMSDVFFYSCOP-UHFFFAOYSA-N
XLogP1.88
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-1-(2-methoxy-4,5-dimethylphenyl)-3-methylbutan-1-one
CID 116916091
N-[(2S)-1-aminopropan-2-yl]-2,4,5-trimethoxybenzamide
CID 98541747
4-amino-3-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]butanamide
CID 81084192
3-amino-1-(4,5-dimethoxy-2-methylphenyl)butan-1-one
CID 116915618
5-(2-fluoro-4,5-dimethoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 62935002
3-(2-hydroxy-3-methoxyphenyl)-1-(2,4,5-trimethoxyphenyl)butan-1-one
CID 10737231
4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-one
CID 114970019
4-amino-1-(2,5-dichlorophenyl)-3-methylbutan-1-one
CID 116596589
3-amino-1-(5-fluoro-2,4-dimethoxyphenyl)propan-1-one
CID 117326578
4-(4,5-dimethoxy-2-methylphenyl)-2-methyl-4-oxobutanoic acid
CID 116918432
2-methyl-3-oxo-3-(2,4,5-trimethoxyphenyl)propanoic acid
CID 116918258
3-amino-1-[5-(difluoromethyl)-2,4-dimethoxyphenyl]propan-1-one
CID 117401274

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methyl-1-(2,4,5-trimethoxyphenyl)butan-1-one?
The IUPAC name of 4-amino-3-methyl-1-(2,4,5-trimethoxyphenyl)butan-1-one (CID 116916153) is 4-amino-3-methyl-1-(2,4,5-trimethoxyphenyl)butan-1-one.
What is the SMILES notation for 4-amino-3-methyl-1-(2,4,5-trimethoxyphenyl)butan-1-one?
The canonical SMILES for 4-amino-3-methyl-1-(2,4,5-trimethoxyphenyl)butan-1-one is COc1cc(OC)c(C(=O)CC(C)CN)cc1OC.
What is the InChIKey of 4-amino-3-methyl-1-(2,4,5-trimethoxyphenyl)butan-1-one?
The InChIKey is AAMMSDVFFYSCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-9(8-15)5-11(16)10-6-13(18-3)14(19-4)7-12(10)17-2/h6-7,9H,5,8,15H2,1-4H3.
What are the key properties of 4-amino-3-methyl-1-(2,4,5-trimethoxyphenyl)butan-1-one?
4-amino-3-methyl-1-(2,4,5-trimethoxyphenyl)butan-1-one has a molecular weight of 267.32 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methyl-1-(2,4,5-trimethoxyphenyl)butan-1-one is sourced from PubChem (CID 116916153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).