4-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]butan-2-one

C15H23NO2 — CID 115235817

IUPAC4-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]butan-2-one
SMILESCOc1ccc(CN(C)CCC(C)=O)c(C)c1C
InChIInChI=1S/C15H23NO2/c1-11(17)8-9-16(4)10-14-6-7-15(18-5)13(3)12(14)2/h6-7H,8-10H2,1-5H3
InChIKeyZQFHPCWWSMNKJA-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.72
Rot. Bonds6

About 4-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]butan-2-one

4-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]butan-2-one (PubChem CID 115235817) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 4-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]butan-2-one.

Molecular Properties

Compound Name4-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]butan-2-one
PubChem CID115235817
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name4-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]butan-2-one
SMILESCOc1ccc(CN(C)CCC(C)=O)c(C)c1C
InChIInChI=1S/C15H23NO2/c1-11(17)8-9-16(4)10-14-6-7-15(18-5)13(3)12(14)2/h6-7H,8-10H2,1-5H3
InChIKeyZQFHPCWWSMNKJA-UHFFFAOYSA-N
XLogP2.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(4-methoxy-2,3-dimethylphenyl)ethyl-methylamino]butan-2-one
CID 115236061
N-[(4-methoxy-2,3-dimethylphenyl)methyl]-N-methylacetamide
CID 115191161
N-[(4-methoxy-2,3-dimethylphenyl)methyl]-N,3-dimethylbutan-1-amine
CID 71002758
3-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]propanenitrile
CID 115230987
4-[(4-methoxy-2,3,5-trimethylphenyl)methyl-methylamino]butan-2-one
CID 115235813
4-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]butan-2-one
CID 115235800
5-[(2,4-dimethoxyphenyl)methyl-methylamino]pentan-2-one
CID 115236585
2-amino-N-[(4-methoxy-2,3-dimethylphenyl)methyl]-N,2-dimethylpropanamide
CID 115152731
5-[(2,5-dimethoxyphenyl)methyl-methylamino]pentan-2-one
CID 115236571
1-amino-3-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]propan-2-ol
CID 115121516
[2-(4-methoxy-2,3-dimethylphenyl)ethyl-methylamino]methanol
CID 115229495
3-N-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-N-methylpropane-1,2,3-triamine
CID 115119860

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]butan-2-one?
The IUPAC name of 4-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]butan-2-one (CID 115235817) is 4-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]butan-2-one.
What is the SMILES notation for 4-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]butan-2-one?
The canonical SMILES for 4-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]butan-2-one is COc1ccc(CN(C)CCC(C)=O)c(C)c1C.
What is the InChIKey of 4-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]butan-2-one?
The InChIKey is ZQFHPCWWSMNKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-11(17)8-9-16(4)10-14-6-7-15(18-5)13(3)12(14)2/h6-7H,8-10H2,1-5H3.
What are the key properties of 4-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]butan-2-one?
4-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]butan-2-one has a molecular weight of 249.35 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]butan-2-one is sourced from PubChem (CID 115235817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).