4-[(4-methoxy-2,3,5-trimethylphenyl)methyl-methylamino]butan-2-one

C16H25NO2 — CID 115235813

IUPAC4-[(4-methoxy-2,3,5-trimethylphenyl)methyl-methylamino]butan-2-one
SMILESCOc1c(C)cc(CN(C)CCC(C)=O)c(C)c1C
InChIInChI=1S/C16H25NO2/c1-11-9-15(10-17(5)8-7-12(2)18)13(3)14(4)16(11)19-6/h9H,7-8,10H2,1-6H3
InChIKeyKZIKDELZEQPBTP-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.03
Rot. Bonds6

About 4-[(4-methoxy-2,3,5-trimethylphenyl)methyl-methylamino]butan-2-one

4-[(4-methoxy-2,3,5-trimethylphenyl)methyl-methylamino]butan-2-one (PubChem CID 115235813) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 4-[(4-methoxy-2,3,5-trimethylphenyl)methyl-methylamino]butan-2-one.

Molecular Properties

Compound Name4-[(4-methoxy-2,3,5-trimethylphenyl)methyl-methylamino]butan-2-one
PubChem CID115235813
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name4-[(4-methoxy-2,3,5-trimethylphenyl)methyl-methylamino]butan-2-one
SMILESCOc1c(C)cc(CN(C)CCC(C)=O)c(C)c1C
InChIInChI=1S/C16H25NO2/c1-11-9-15(10-17(5)8-7-12(2)18)13(3)14(4)16(11)19-6/h9H,7-8,10H2,1-6H3
InChIKeyKZIKDELZEQPBTP-UHFFFAOYSA-N
XLogP3.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]butan-2-one
CID 115235817
2-(4-methoxy-2,3,5-trimethylphenyl)ethyl-methylcarbamic acid
CID 115171275
2-[2-(4-methoxy-2,3,5-trimethylphenyl)ethyl-methylamino]acetamide
CID 115260246
1-ethyl-4-methoxy-2,3,5-trimethylbenzene
CID 20747709
4-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]butan-2-one
CID 115235800
N-[(4-methoxy-2,3,5-trimethylphenyl)methyl]acetamide
CID 110782878
4-[2-(4-methoxy-2,3-dimethylphenyl)ethyl-methylamino]butan-2-one
CID 115236061
(4-methoxy-2,3,5-trimethylphenyl)methylcarbamic acid
CID 115170855
N-(2-chloroethyl)-2-(4-methoxy-2,3,5-trimethylphenyl)-N-methylethanamine
CID 115215197
N-[(4-methoxy-2,3,5-trimethylphenyl)methyl]-2-oxopropanamide
CID 115175643
2-[(4-methoxy-2,3,5-trimethylphenyl)methylamino]-2-methylpropanoic acid
CID 115127967
2-(4-methoxy-2,3,5-trimethylphenyl)ethanol
CID 82469086

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxy-2,3,5-trimethylphenyl)methyl-methylamino]butan-2-one?
The IUPAC name of 4-[(4-methoxy-2,3,5-trimethylphenyl)methyl-methylamino]butan-2-one (CID 115235813) is 4-[(4-methoxy-2,3,5-trimethylphenyl)methyl-methylamino]butan-2-one.
What is the SMILES notation for 4-[(4-methoxy-2,3,5-trimethylphenyl)methyl-methylamino]butan-2-one?
The canonical SMILES for 4-[(4-methoxy-2,3,5-trimethylphenyl)methyl-methylamino]butan-2-one is COc1c(C)cc(CN(C)CCC(C)=O)c(C)c1C.
What is the InChIKey of 4-[(4-methoxy-2,3,5-trimethylphenyl)methyl-methylamino]butan-2-one?
The InChIKey is KZIKDELZEQPBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-11-9-15(10-17(5)8-7-12(2)18)13(3)14(4)16(11)19-6/h9H,7-8,10H2,1-6H3.
What are the key properties of 4-[(4-methoxy-2,3,5-trimethylphenyl)methyl-methylamino]butan-2-one?
4-[(4-methoxy-2,3,5-trimethylphenyl)methyl-methylamino]butan-2-one has a molecular weight of 263.38 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxy-2,3,5-trimethylphenyl)methyl-methylamino]butan-2-one is sourced from PubChem (CID 115235813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).