4-amino-1-(2-methoxy-4,5-dimethylphenyl)-3-methylbutan-1-one

C14H21NO2 — CID 116916091

IUPAC4-amino-1-(2-methoxy-4,5-dimethylphenyl)-3-methylbutan-1-one
SMILESCOc1cc(C)c(C)cc1C(=O)CC(C)CN
InChIInChI=1S/C14H21NO2/c1-9(8-15)5-13(16)12-6-10(2)11(3)7-14(12)17-4/h6-7,9H,5,8,15H2,1-4H3
InChIKeyIUJGMABBOQIGIP-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.48
Rot. Bonds5

About 4-amino-1-(2-methoxy-4,5-dimethylphenyl)-3-methylbutan-1-one

4-amino-1-(2-methoxy-4,5-dimethylphenyl)-3-methylbutan-1-one (PubChem CID 116916091) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-amino-1-(2-methoxy-4,5-dimethylphenyl)-3-methylbutan-1-one.

Molecular Properties

Compound Name4-amino-1-(2-methoxy-4,5-dimethylphenyl)-3-methylbutan-1-one
PubChem CID116916091
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name4-amino-1-(2-methoxy-4,5-dimethylphenyl)-3-methylbutan-1-one
SMILESCOc1cc(C)c(C)cc1C(=O)CC(C)CN
InChIInChI=1S/C14H21NO2/c1-9(8-15)5-13(16)12-6-10(2)11(3)7-14(12)17-4/h6-7,9H,5,8,15H2,1-4H3
InChIKeyIUJGMABBOQIGIP-UHFFFAOYSA-N
XLogP2.48
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-3-methyl-1-(2,4,5-trimethoxyphenyl)butan-1-one
CID 116916153
4-amino-1-(2-methoxy-4,5-dimethylphenyl)-2-methylbutan-1-one
CID 116915986
3-amino-1-(4,5-dimethoxy-2-methylphenyl)butan-1-one
CID 116915618
2-chloro-1-(2-methoxy-4,5-dimethylphenyl)ethanone
CID 82048758
4-(2-methoxy-4,5-dimethylphenyl)-4-oxobutanoic acid
CID 82049173
3-methoxy-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one
CID 82053835
4-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylbutan-1-one
CID 107514965
2-bromo-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one
CID 12937025
4-hydroxy-1-(2-methoxy-4,5-dimethylphenyl)butan-1-one
CID 94258854
3-amino-1-(5-chloro-2-methoxy-4-methylphenyl)propan-1-one
CID 82288095
4-(4,5-dimethoxy-2-methylphenyl)-2-methyl-4-oxobutanoic acid
CID 116918432
1-(2-methoxy-4,5-dimethylphenyl)-3-methylbutane-1,2-dione
CID 82129212

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(2-methoxy-4,5-dimethylphenyl)-3-methylbutan-1-one?
The IUPAC name of 4-amino-1-(2-methoxy-4,5-dimethylphenyl)-3-methylbutan-1-one (CID 116916091) is 4-amino-1-(2-methoxy-4,5-dimethylphenyl)-3-methylbutan-1-one.
What is the SMILES notation for 4-amino-1-(2-methoxy-4,5-dimethylphenyl)-3-methylbutan-1-one?
The canonical SMILES for 4-amino-1-(2-methoxy-4,5-dimethylphenyl)-3-methylbutan-1-one is COc1cc(C)c(C)cc1C(=O)CC(C)CN.
What is the InChIKey of 4-amino-1-(2-methoxy-4,5-dimethylphenyl)-3-methylbutan-1-one?
The InChIKey is IUJGMABBOQIGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-9(8-15)5-13(16)12-6-10(2)11(3)7-14(12)17-4/h6-7,9H,5,8,15H2,1-4H3.
What are the key properties of 4-amino-1-(2-methoxy-4,5-dimethylphenyl)-3-methylbutan-1-one?
4-amino-1-(2-methoxy-4,5-dimethylphenyl)-3-methylbutan-1-one has a molecular weight of 235.33 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(2-methoxy-4,5-dimethylphenyl)-3-methylbutan-1-one is sourced from PubChem (CID 116916091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).