4-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]butanoic acid

C14H20FNO3 — CID 115218662

IUPAC4-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]butanoic acid
SMILESCCOc1ccc(CN(C)CCCC(=O)O)cc1F
InChIInChI=1S/C14H20FNO3/c1-3-19-13-7-6-11(9-12(13)15)10-16(2)8-4-5-14(17)18/h6-7,9H,3-5,8,10H2,1-2H3,(H,17,18)
InChIKeyUETZUELEQOAXKY-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.52
Rot. Bonds8

About 4-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]butanoic acid

4-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]butanoic acid (PubChem CID 115218662) has the molecular formula C14H20FNO3 and a molecular weight of 269.32 g/mol. Its IUPAC name is 4-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]butanoic acid
PubChem CID115218662
Molecular FormulaC14H20FNO3
Molecular Weight269.32 g/mol
Exact Mass269.14
IUPAC Name4-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]butanoic acid
SMILESCCOc1ccc(CN(C)CCCC(=O)O)cc1F
InChIInChI=1S/C14H20FNO3/c1-3-19-13-7-6-11(9-12(13)15)10-16(2)8-4-5-14(17)18/h6-7,9H,3-5,8,10H2,1-2H3,(H,17,18)
InChIKeyUETZUELEQOAXKY-UHFFFAOYSA-N
XLogP2.52
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]pentan-2-one
CID 115236597
4-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 95447270
4-(4-ethoxy-3-fluoro-N-methylanilino)butanoic acid
CID 115218534
2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]-2-oxoacetic acid
CID 115141390
4-[(3,4-dimethoxyphenyl)methyl-methylamino]butanoic acid
CID 39366066
4-[(4-ethoxy-3-fluorophenyl)methylamino]butanoic acid
CID 115218613
5-[(4-ethoxy-3-fluorophenyl)methylamino]pentanoic acid
CID 115219038
2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]acetaldehyde
CID 115223071
4-[2-(4-ethoxy-3-fluorophenyl)ethyl-methylamino]butan-2-one
CID 115236051
N'-[(4-ethoxy-3-fluorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine
CID 115206517
6-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid
CID 60921327
2-[(4-ethoxy-3-fluorophenyl)methyl-propan-2-ylamino]acetic acid
CID 122043954

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]butanoic acid?
The IUPAC name of 4-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]butanoic acid (CID 115218662) is 4-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]butanoic acid?
The canonical SMILES for 4-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]butanoic acid is CCOc1ccc(CN(C)CCCC(=O)O)cc1F.
What is the InChIKey of 4-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]butanoic acid?
The InChIKey is UETZUELEQOAXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO3/c1-3-19-13-7-6-11(9-12(13)15)10-16(2)8-4-5-14(17)18/h6-7,9H,3-5,8,10H2,1-2H3,(H,17,18).
What are the key properties of 4-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]butanoic acid?
4-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]butanoic acid has a molecular weight of 269.32 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]butanoic acid is sourced from PubChem (CID 115218662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).