4-[2-(4-ethoxy-3-methylphenyl)ethyl-methylamino]butan-2-one

C16H25NO2 — CID 115236050

IUPAC4-[2-(4-ethoxy-3-methylphenyl)ethyl-methylamino]butan-2-one
SMILESCCOc1ccc(CCN(C)CCC(C)=O)cc1C
InChIInChI=1S/C16H25NO2/c1-5-19-16-7-6-15(12-13(16)2)9-11-17(4)10-8-14(3)18/h6-7,12H,5,8-11H2,1-4H3
InChIKeyMQWDNPMDVNSKNG-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.85
Rot. Bonds8

About 4-[2-(4-ethoxy-3-methylphenyl)ethyl-methylamino]butan-2-one

4-[2-(4-ethoxy-3-methylphenyl)ethyl-methylamino]butan-2-one (PubChem CID 115236050) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 4-[2-(4-ethoxy-3-methylphenyl)ethyl-methylamino]butan-2-one.

Molecular Properties

Compound Name4-[2-(4-ethoxy-3-methylphenyl)ethyl-methylamino]butan-2-one
PubChem CID115236050
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name4-[2-(4-ethoxy-3-methylphenyl)ethyl-methylamino]butan-2-one
SMILESCCOc1ccc(CCN(C)CCC(C)=O)cc1C
InChIInChI=1S/C16H25NO2/c1-5-19-16-7-6-15(12-13(16)2)9-11-17(4)10-8-14(3)18/h6-7,12H,5,8-11H2,1-4H3
InChIKeyMQWDNPMDVNSKNG-UHFFFAOYSA-N
XLogP2.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(4-ethoxy-3-fluorophenyl)ethyl-methylamino]butan-2-one
CID 115236051
2-(4-ethoxy-3-methylphenyl)-N-(methoxymethyl)-N-methylethanamine
CID 115259024
4-[2-(4-ethoxy-3-methylphenyl)ethylamino]butan-2-one
CID 115235921
N-[2-(4-ethoxy-3-methylphenyl)ethyl]acetamide
CID 110788838
N'-[(4-ethoxy-3-methylphenyl)methyl]-N'-methylethane-1,2-diamine
CID 98783803
N-[(4-ethoxy-3-methylphenyl)methyl]-3-hydroxy-N-methylpropanamide
CID 115139170
4-(4-ethoxy-3-methylphenyl)-2-methylbutanoic acid
CID 116926908
3-[(4-ethoxy-3-methylphenyl)methyl-methylamino]propane-1-thiol
CID 115225008
2-[2-(4-ethoxy-3-methylphenyl)ethyl-methylamino]propanenitrile
CID 115130526
1-(4-ethoxy-3-methylphenyl)-N-(hydrazinylmethyl)-N-methylmethanamine
CID 115260951
N'-[(4-ethoxy-3-methylphenyl)methyl]-N'-methyloxamide
CID 115191970
2-amino-4-(4-ethoxy-3-methylphenyl)butanoic acid
CID 112518237

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-ethoxy-3-methylphenyl)ethyl-methylamino]butan-2-one?
The IUPAC name of 4-[2-(4-ethoxy-3-methylphenyl)ethyl-methylamino]butan-2-one (CID 115236050) is 4-[2-(4-ethoxy-3-methylphenyl)ethyl-methylamino]butan-2-one.
What is the SMILES notation for 4-[2-(4-ethoxy-3-methylphenyl)ethyl-methylamino]butan-2-one?
The canonical SMILES for 4-[2-(4-ethoxy-3-methylphenyl)ethyl-methylamino]butan-2-one is CCOc1ccc(CCN(C)CCC(C)=O)cc1C.
What is the InChIKey of 4-[2-(4-ethoxy-3-methylphenyl)ethyl-methylamino]butan-2-one?
The InChIKey is MQWDNPMDVNSKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-5-19-16-7-6-15(12-13(16)2)9-11-17(4)10-8-14(3)18/h6-7,12H,5,8-11H2,1-4H3.
What are the key properties of 4-[2-(4-ethoxy-3-methylphenyl)ethyl-methylamino]butan-2-one?
4-[2-(4-ethoxy-3-methylphenyl)ethyl-methylamino]butan-2-one has a molecular weight of 263.38 g/mol, XLogP of 2.85, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-ethoxy-3-methylphenyl)ethyl-methylamino]butan-2-one is sourced from PubChem (CID 115236050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).