5-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]pentan-2-one

C15H22FNO2 — CID 115236597

IUPAC5-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]pentan-2-one
SMILESCCOc1ccc(CN(C)CCCC(C)=O)cc1F
InChIInChI=1S/C15H22FNO2/c1-4-19-15-8-7-13(10-14(15)16)11-17(3)9-5-6-12(2)18/h7-8,10H,4-6,9,11H2,1-3H3
InChIKeyROPXRLOFIPMMEN-UHFFFAOYSA-N
MW267.34 g/mol
LogP3.03
Rot. Bonds8

About 5-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]pentan-2-one

5-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]pentan-2-one (PubChem CID 115236597) has the molecular formula C15H22FNO2 and a molecular weight of 267.34 g/mol. Its IUPAC name is 5-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]pentan-2-one.

Molecular Properties

Compound Name5-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]pentan-2-one
PubChem CID115236597
Molecular FormulaC15H22FNO2
Molecular Weight267.34 g/mol
Exact Mass267.16
IUPAC Name5-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]pentan-2-one
SMILESCCOc1ccc(CN(C)CCCC(C)=O)cc1F
InChIInChI=1S/C15H22FNO2/c1-4-19-15-8-7-13(10-14(15)16)11-17(3)9-5-6-12(2)18/h7-8,10H,4-6,9,11H2,1-3H3
InChIKeyROPXRLOFIPMMEN-UHFFFAOYSA-N
XLogP3.03
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 ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]butanoic acid
CID 115218662
4-[2-(4-ethoxy-3-fluorophenyl)ethyl-methylamino]butan-2-one
CID 115236051
1-(4-ethoxy-3-fluorophenyl)propan-2-one
CID 82491351
2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]acetaldehyde
CID 115223071
2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]-2-oxoacetic acid
CID 115141390
6-[(4-fluorophenyl)methyl-methylamino]hexan-2-one
CID 62029803
N'-[(4-ethoxy-3-fluorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine
CID 115206517
5-[(4-ethylphenyl)methyl-methylamino]pentan-2-one
CID 115236560
4-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 95447270
5-[(5-ethyl-2-methoxyphenyl)methyl-methylamino]pentan-2-one
CID 115236595
3-N-[(4-ethoxy-3-fluorophenyl)methyl]-3-N-methylpropane-1,2,3-triamine
CID 115119848
[1-[[(4-ethoxy-3-fluorophenyl)methyl-methylamino]methyl]cyclopropyl]methanol
CID 115243556

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]pentan-2-one?
The IUPAC name of 5-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]pentan-2-one (CID 115236597) is 5-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]pentan-2-one.
What is the SMILES notation for 5-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]pentan-2-one?
The canonical SMILES for 5-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]pentan-2-one is CCOc1ccc(CN(C)CCCC(C)=O)cc1F.
What is the InChIKey of 5-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]pentan-2-one?
The InChIKey is ROPXRLOFIPMMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO2/c1-4-19-15-8-7-13(10-14(15)16)11-17(3)9-5-6-12(2)18/h7-8,10H,4-6,9,11H2,1-3H3.
What are the key properties of 5-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]pentan-2-one?
5-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]pentan-2-one has a molecular weight of 267.34 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]pentan-2-one is sourced from PubChem (CID 115236597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).