4-[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]butan-2-one

C15H23NO2 — CID 115235985

IUPAC4-[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]butan-2-one
SMILESCOc1c(C)cc(CCNCCC(C)=O)cc1C
InChIInChI=1S/C15H23NO2/c1-11-9-14(10-12(2)15(11)18-4)6-8-16-7-5-13(3)17/h9-10,16H,5-8H2,1-4H3
InChIKeyBDFLCJFWLQYOSL-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.42
Rot. Bonds7

About 4-[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]butan-2-one

4-[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]butan-2-one (PubChem CID 115235985) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 4-[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]butan-2-one.

Molecular Properties

Compound Name4-[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]butan-2-one
PubChem CID115235985
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name4-[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]butan-2-one
SMILESCOc1c(C)cc(CCNCCC(C)=O)cc1C
InChIInChI=1S/C15H23NO2/c1-11-9-14(10-12(2)15(11)18-4)6-8-16-7-5-13(3)17/h9-10,16H,5-8H2,1-4H3
InChIKeyBDFLCJFWLQYOSL-UHFFFAOYSA-N
XLogP2.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]methanol
CID 115229389
4-[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]butan-1-ol
CID 115217828
2-(4-methoxy-3,5-dimethylphenyl)ethylurea
CID 115168574
4-[2-(4,5-dimethoxy-2-methylphenyl)ethylamino]butan-2-one
CID 115235940
1-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-3-methylurea
CID 115169411
4-[2-(4-ethoxy-3-methylphenyl)ethylamino]butan-2-one
CID 115235921
3-[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]propane-1,2-diol
CID 115122359
4-[2-(3-methylphenyl)ethylamino]butan-2-one
CID 115235975
3-[[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]methyl]cyclobutan-1-amine
CID 115214323
4-(2-methoxy-3,4,6-trimethylanilino)butan-2-one
CID 115235463
4-[2-(5-ethyl-2-methoxyphenyl)ethylamino]butan-2-one
CID 115235918
5-[(4-methoxy-3,5-dimethylphenyl)methylamino]pentanoic acid
CID 115219065

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]butan-2-one?
The IUPAC name of 4-[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]butan-2-one (CID 115235985) is 4-[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]butan-2-one.
What is the SMILES notation for 4-[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]butan-2-one?
The canonical SMILES for 4-[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]butan-2-one is COc1c(C)cc(CCNCCC(C)=O)cc1C.
What is the InChIKey of 4-[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]butan-2-one?
The InChIKey is BDFLCJFWLQYOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-11-9-14(10-12(2)15(11)18-4)6-8-16-7-5-13(3)17/h9-10,16H,5-8H2,1-4H3.
What are the key properties of 4-[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]butan-2-one?
4-[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]butan-2-one has a molecular weight of 249.35 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]butan-2-one is sourced from PubChem (CID 115235985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).