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

C15H22FNO2 — CID 115236051

IUPAC4-[2-(4-ethoxy-3-fluorophenyl)ethyl-methylamino]butan-2-one
SMILESCCOc1ccc(CCN(C)CCC(C)=O)cc1F
InChIInChI=1S/C15H22FNO2/c1-4-19-15-6-5-13(11-14(15)16)8-10-17(3)9-7-12(2)18/h5-6,11H,4,7-10H2,1-3H3
InChIKeyJSELPMMPEALRMG-UHFFFAOYSA-N
MW267.34 g/mol
LogP2.68
Rot. Bonds8

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

4-[2-(4-ethoxy-3-fluorophenyl)ethyl-methylamino]butan-2-one (PubChem CID 115236051) has the molecular formula C15H22FNO2 and a molecular weight of 267.34 g/mol. Its IUPAC name is 4-[2-(4-ethoxy-3-fluorophenyl)ethyl-methylamino]butan-2-one.

Molecular Properties

Compound Name4-[2-(4-ethoxy-3-fluorophenyl)ethyl-methylamino]butan-2-one
PubChem CID115236051
Molecular FormulaC15H22FNO2
Molecular Weight267.34 g/mol
Exact Mass267.16
IUPAC Name4-[2-(4-ethoxy-3-fluorophenyl)ethyl-methylamino]butan-2-one
SMILESCCOc1ccc(CCN(C)CCC(C)=O)cc1F
InChIInChI=1S/C15H22FNO2/c1-4-19-15-6-5-13(11-14(15)16)8-10-17(3)9-7-12(2)18/h5-6,11H,4,7-10H2,1-3H3
InChIKeyJSELPMMPEALRMG-UHFFFAOYSA-N
XLogP2.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(4-ethoxy-3-methylphenyl)ethyl-methylamino]butan-2-one
CID 115236050
N'-[2-(4-ethoxy-3-fluorophenyl)ethyl]-N'-methylethane-1,2-diamine
CID 115195519
5-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]pentan-2-one
CID 115236597
1-(4-ethoxy-3-fluorophenyl)propan-2-one
CID 82491351
4-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]butanoic acid
CID 115218662
4-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 95447270
2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]-2-oxoacetic acid
CID 115141390
5-(dimethylamino)-5-(4-ethoxy-3-fluorophenyl)pentan-2-one
CID 116910641
N-[2-(3,4-difluorophenyl)ethyl]-N-methyl-4-oxopentanamide
CID 115176980
methyl 3-[2-(3,4-difluorophenyl)ethyl-methylamino]propanoate
CID 115232572
2-amino-4-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 112518372
2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]acetaldehyde
CID 115223071

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-ethoxy-3-fluorophenyl)ethyl-methylamino]butan-2-one?
The IUPAC name of 4-[2-(4-ethoxy-3-fluorophenyl)ethyl-methylamino]butan-2-one (CID 115236051) is 4-[2-(4-ethoxy-3-fluorophenyl)ethyl-methylamino]butan-2-one.
What is the SMILES notation for 4-[2-(4-ethoxy-3-fluorophenyl)ethyl-methylamino]butan-2-one?
The canonical SMILES for 4-[2-(4-ethoxy-3-fluorophenyl)ethyl-methylamino]butan-2-one is CCOc1ccc(CCN(C)CCC(C)=O)cc1F.
What is the InChIKey of 4-[2-(4-ethoxy-3-fluorophenyl)ethyl-methylamino]butan-2-one?
The InChIKey is JSELPMMPEALRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO2/c1-4-19-15-6-5-13(11-14(15)16)8-10-17(3)9-7-12(2)18/h5-6,11H,4,7-10H2,1-3H3.
What are the key properties of 4-[2-(4-ethoxy-3-fluorophenyl)ethyl-methylamino]butan-2-one?
4-[2-(4-ethoxy-3-fluorophenyl)ethyl-methylamino]butan-2-one has a molecular weight of 267.34 g/mol, XLogP of 2.68, 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-fluorophenyl)ethyl-methylamino]butan-2-one is sourced from PubChem (CID 115236051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).