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

C14H21NO2 — CID 116915741

IUPAC3-amino-1-(4-methoxy-2,3-dimethylphenyl)-3-methylbutan-1-one
SMILESCOc1ccc(C(=O)CC(C)(C)N)c(C)c1C
InChIInChI=1S/C14H21NO2/c1-9-10(2)13(17-5)7-6-11(9)12(16)8-14(3,4)15/h6-7H,8,15H2,1-5H3
InChIKeyUSXIVSVXOFSHPN-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.62
Rot. Bonds4

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

3-amino-1-(4-methoxy-2,3-dimethylphenyl)-3-methylbutan-1-one (PubChem CID 116915741) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-amino-1-(4-methoxy-2,3-dimethylphenyl)-3-methylbutan-1-one.

Molecular Properties

Compound Name3-amino-1-(4-methoxy-2,3-dimethylphenyl)-3-methylbutan-1-one
PubChem CID116915741
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name3-amino-1-(4-methoxy-2,3-dimethylphenyl)-3-methylbutan-1-one
SMILESCOc1ccc(C(=O)CC(C)(C)N)c(C)c1C
InChIInChI=1S/C14H21NO2/c1-9-10(2)13(17-5)7-6-11(9)12(16)8-14(3,4)15/h6-7H,8,15H2,1-5H3
InChIKeyUSXIVSVXOFSHPN-UHFFFAOYSA-N
XLogP2.62
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-(4-methoxy-2,3-dimethylphenyl)ethanone
CID 82281637
1-(2,4-dimethoxy-3-methylphenyl)-3,3-dimethylbutan-1-one
CID 95461337
3-amino-1-(2-methoxyphenyl)-3-methylbutan-1-one
CID 116581224
2-methoxy-1-(4-methoxy-2,3-dimethylphenyl)ethanone
CID 82053664
3-(4-methoxy-2,3-dimethylphenyl)-3-oxopropanal
CID 82470279
1-(4-methoxy-2,3-dimethylphenyl)-3-methylbutan-1-one
CID 82494135
2-amino-1-(2,4-dimethoxy-3-methylphenyl)-2-methylpropan-1-one
CID 116915377
ethyl 5-(4-methoxy-2,3-dimethylphenyl)-5-oxopentanoate;methanamine
CID 143136874
3-amino-3-(4-methoxy-2,3-dimethylphenyl)butanoic acid
CID 82291925
2-(cyclopentylamino)-1-(4-methoxy-2,3-dimethylphenyl)ethanone
CID 96677935
3-amino-1-(2-fluoro-4-methoxyphenyl)-3-methylbutan-1-one
CID 103397131
2-[[2-(4-methoxy-2,3-dimethylphenyl)-2-oxoethyl]amino]propanoic acid
CID 112513642

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-methoxy-2,3-dimethylphenyl)-3-methylbutan-1-one?
The IUPAC name of 3-amino-1-(4-methoxy-2,3-dimethylphenyl)-3-methylbutan-1-one (CID 116915741) is 3-amino-1-(4-methoxy-2,3-dimethylphenyl)-3-methylbutan-1-one.
What is the SMILES notation for 3-amino-1-(4-methoxy-2,3-dimethylphenyl)-3-methylbutan-1-one?
The canonical SMILES for 3-amino-1-(4-methoxy-2,3-dimethylphenyl)-3-methylbutan-1-one is COc1ccc(C(=O)CC(C)(C)N)c(C)c1C.
What is the InChIKey of 3-amino-1-(4-methoxy-2,3-dimethylphenyl)-3-methylbutan-1-one?
The InChIKey is USXIVSVXOFSHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-9-10(2)13(17-5)7-6-11(9)12(16)8-14(3,4)15/h6-7H,8,15H2,1-5H3.
What are the key properties of 3-amino-1-(4-methoxy-2,3-dimethylphenyl)-3-methylbutan-1-one?
3-amino-1-(4-methoxy-2,3-dimethylphenyl)-3-methylbutan-1-one has a molecular weight of 235.33 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-methoxy-2,3-dimethylphenyl)-3-methylbutan-1-one is sourced from PubChem (CID 116915741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).