5-[(4-ethoxy-3-fluorophenyl)methylamino]pentanoic acid

C14H20FNO3 — CID 115219038

IUPAC5-[(4-ethoxy-3-fluorophenyl)methylamino]pentanoic acid
SMILESCCOc1ccc(CNCCCCC(=O)O)cc1F
InChIInChI=1S/C14H20FNO3/c1-2-19-13-7-6-11(9-12(13)15)10-16-8-4-3-5-14(17)18/h6-7,9,16H,2-5,8,10H2,1H3,(H,17,18)
InChIKeyTXSWSKXVCQWENR-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.57
Rot. Bonds9

About 5-[(4-ethoxy-3-fluorophenyl)methylamino]pentanoic acid

5-[(4-ethoxy-3-fluorophenyl)methylamino]pentanoic acid (PubChem CID 115219038) has the molecular formula C14H20FNO3 and a molecular weight of 269.32 g/mol. Its IUPAC name is 5-[(4-ethoxy-3-fluorophenyl)methylamino]pentanoic acid.

Molecular Properties

Compound Name5-[(4-ethoxy-3-fluorophenyl)methylamino]pentanoic acid
PubChem CID115219038
Molecular FormulaC14H20FNO3
Molecular Weight269.32 g/mol
Exact Mass269.14
IUPAC Name5-[(4-ethoxy-3-fluorophenyl)methylamino]pentanoic acid
SMILESCCOc1ccc(CNCCCCC(=O)O)cc1F
InChIInChI=1S/C14H20FNO3/c1-2-19-13-7-6-11(9-12(13)15)10-16-8-4-3-5-14(17)18/h6-7,9,16H,2-5,8,10H2,1H3,(H,17,18)
InChIKeyTXSWSKXVCQWENR-UHFFFAOYSA-N
XLogP2.57
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-ethoxy-3-fluorophenyl)methylamino]butanoic acid
CID 115218613
6-[(3-ethoxy-4-hydroxyphenyl)methylamino]hexanoic acid
CID 82364313
4-[(3-chloro-4-ethoxyphenyl)methylamino]butanoic acid
CID 102536590
4-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 95447270
4-[(4-ethoxy-3-fluorophenyl)methylamino]-4-oxobutanoic acid
CID 98033360
4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butanoic acid
CID 102536561
2-[(4-ethoxy-3-fluorophenyl)methylamino]acetamide
CID 115259899
4-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]butanoic acid
CID 115218662
3-[(3-ethoxy-4-methoxyphenyl)methylamino]propanoic acid;hydrochloride
CID 163331515
1-[(4-ethoxy-3-fluorophenyl)methyl]-3-propylurea
CID 110775057
(E)-4-[(4-ethoxy-3-fluorophenyl)methylamino]-4-oxobut-2-enoic acid
CID 115177207
3-[4-[(3-ethoxy-4-methylphenyl)methoxy]-3-fluorophenyl]propanoic acid
CID 23136391

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethoxy-3-fluorophenyl)methylamino]pentanoic acid?
The IUPAC name of 5-[(4-ethoxy-3-fluorophenyl)methylamino]pentanoic acid (CID 115219038) is 5-[(4-ethoxy-3-fluorophenyl)methylamino]pentanoic acid.
What is the SMILES notation for 5-[(4-ethoxy-3-fluorophenyl)methylamino]pentanoic acid?
The canonical SMILES for 5-[(4-ethoxy-3-fluorophenyl)methylamino]pentanoic acid is CCOc1ccc(CNCCCCC(=O)O)cc1F.
What is the InChIKey of 5-[(4-ethoxy-3-fluorophenyl)methylamino]pentanoic acid?
The InChIKey is TXSWSKXVCQWENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO3/c1-2-19-13-7-6-11(9-12(13)15)10-16-8-4-3-5-14(17)18/h6-7,9,16H,2-5,8,10H2,1H3,(H,17,18).
What are the key properties of 5-[(4-ethoxy-3-fluorophenyl)methylamino]pentanoic acid?
5-[(4-ethoxy-3-fluorophenyl)methylamino]pentanoic acid has a molecular weight of 269.32 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethoxy-3-fluorophenyl)methylamino]pentanoic acid is sourced from PubChem (CID 115219038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).