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

C13H18FNO3 — CID 115218613

IUPAC4-[(4-ethoxy-3-fluorophenyl)methylamino]butanoic acid
SMILESCCOc1ccc(CNCCCC(=O)O)cc1F
InChIInChI=1S/C13H18FNO3/c1-2-18-12-6-5-10(8-11(12)14)9-15-7-3-4-13(16)17/h5-6,8,15H,2-4,7,9H2,1H3,(H,16,17)
InChIKeyXCXVFDZXGWXFIM-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.18
Rot. Bonds8

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

4-[(4-ethoxy-3-fluorophenyl)methylamino]butanoic acid (PubChem CID 115218613) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is 4-[(4-ethoxy-3-fluorophenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-ethoxy-3-fluorophenyl)methylamino]butanoic acid
PubChem CID115218613
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name4-[(4-ethoxy-3-fluorophenyl)methylamino]butanoic acid
SMILESCCOc1ccc(CNCCCC(=O)O)cc1F
InChIInChI=1S/C13H18FNO3/c1-2-18-12-6-5-10(8-11(12)14)9-15-7-3-4-13(16)17/h5-6,8,15H,2-4,7,9H2,1H3,(H,16,17)
InChIKeyXCXVFDZXGWXFIM-UHFFFAOYSA-N
XLogP2.18
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.18
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

5-[(4-ethoxy-3-fluorophenyl)methylamino]pentanoic acid
CID 115219038
4-[(3-chloro-4-ethoxyphenyl)methylamino]butanoic acid
CID 102536590
4-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 95447270
4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butanoic acid
CID 102536561
4-[(4-ethoxy-3-fluorophenyl)methylamino]-4-oxobutanoic acid
CID 98033360
6-[(3-ethoxy-4-hydroxyphenyl)methylamino]hexanoic acid
CID 82364313
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
ethyl 4-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoate
CID 64580647
(E)-4-[(4-ethoxy-3-fluorophenyl)methylamino]-4-oxobut-2-enoic acid
CID 115177207

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxy-3-fluorophenyl)methylamino]butanoic acid?
The IUPAC name of 4-[(4-ethoxy-3-fluorophenyl)methylamino]butanoic acid (CID 115218613) is 4-[(4-ethoxy-3-fluorophenyl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(4-ethoxy-3-fluorophenyl)methylamino]butanoic acid?
The canonical SMILES for 4-[(4-ethoxy-3-fluorophenyl)methylamino]butanoic acid is CCOc1ccc(CNCCCC(=O)O)cc1F.
What is the InChIKey of 4-[(4-ethoxy-3-fluorophenyl)methylamino]butanoic acid?
The InChIKey is XCXVFDZXGWXFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-2-18-12-6-5-10(8-11(12)14)9-15-7-3-4-13(16)17/h5-6,8,15H,2-4,7,9H2,1H3,(H,16,17).
What are the key properties of 4-[(4-ethoxy-3-fluorophenyl)methylamino]butanoic acid?
4-[(4-ethoxy-3-fluorophenyl)methylamino]butanoic acid has a molecular weight of 255.29 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxy-3-fluorophenyl)methylamino]butanoic acid is sourced from PubChem (CID 115218613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).