2-[[2-(2-fluorophenyl)ethylamino]methyl]butanoic acid

C13H18FNO2 — CID 115250078

IUPAC2-[[2-(2-fluorophenyl)ethylamino]methyl]butanoic acid
SMILESCCC(CNCCc1ccccc1F)C(=O)O
InChIInChI=1S/C13H18FNO2/c1-2-10(13(16)17)9-15-8-7-11-5-3-4-6-12(11)14/h3-6,10,15H,2,7-9H2,1H3,(H,16,17)
InChIKeyUHBGBXRZYLQRRD-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.07
Rot. Bonds7

About 2-[[2-(2-fluorophenyl)ethylamino]methyl]butanoic acid

2-[[2-(2-fluorophenyl)ethylamino]methyl]butanoic acid (PubChem CID 115250078) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 2-[[2-(2-fluorophenyl)ethylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[2-(2-fluorophenyl)ethylamino]methyl]butanoic acid
PubChem CID115250078
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name2-[[2-(2-fluorophenyl)ethylamino]methyl]butanoic acid
SMILESCCC(CNCCc1ccccc1F)C(=O)O
InChIInChI=1S/C13H18FNO2/c1-2-10(13(16)17)9-15-8-7-11-5-3-4-6-12(11)14/h3-6,10,15H,2,7-9H2,1H3,(H,16,17)
InChIKeyUHBGBXRZYLQRRD-UHFFFAOYSA-N
XLogP2.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-fluorophenyl)ethylamino]propan-2-one
CID 115235072
ethane;N-ethyl-2-(2-fluorophenyl)ethanamine
CID 155737119
1-ethoxy-3-[2-(2-fluorophenyl)ethylamino]propan-2-ol
CID 63932742
3-[2-(2-fluorophenyl)ethylcarbamoylamino]-2-methoxypropanoic acid
CID 106109609
N-[2-[2-(2-fluorophenyl)ethylamino]ethyl]acetamide
CID 103604204
ethane;N-[2-(2-fluorophenyl)ethyl]propan-1-amine
CID 155737133
1-[2-(2-fluorophenyl)ethyl]-3-pentan-3-ylurea
CID 108888420
N-[2-(2-fluorophenyl)ethyl]propanamide
CID 22380876
2-[2-(2-fluorophenyl)ethylcarbamoylamino]propanoic acid
CID 3657012
(Z)-4-[2-(2-fluorophenyl)ethylamino]-3-methylbut-2-enoic acid
CID 103233396
N'-[2-(2-fluorophenyl)ethyl]-N-methylmethanediamine
CID 115227243
4-[(2-fluorophenyl)methylamino]-2-methylbutanoic acid
CID 115220769

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-fluorophenyl)ethylamino]methyl]butanoic acid?
The IUPAC name of 2-[[2-(2-fluorophenyl)ethylamino]methyl]butanoic acid (CID 115250078) is 2-[[2-(2-fluorophenyl)ethylamino]methyl]butanoic acid.
What is the SMILES notation for 2-[[2-(2-fluorophenyl)ethylamino]methyl]butanoic acid?
The canonical SMILES for 2-[[2-(2-fluorophenyl)ethylamino]methyl]butanoic acid is CCC(CNCCc1ccccc1F)C(=O)O.
What is the InChIKey of 2-[[2-(2-fluorophenyl)ethylamino]methyl]butanoic acid?
The InChIKey is UHBGBXRZYLQRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-2-10(13(16)17)9-15-8-7-11-5-3-4-6-12(11)14/h3-6,10,15H,2,7-9H2,1H3,(H,16,17).
What are the key properties of 2-[[2-(2-fluorophenyl)ethylamino]methyl]butanoic acid?
2-[[2-(2-fluorophenyl)ethylamino]methyl]butanoic acid has a molecular weight of 239.29 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-fluorophenyl)ethylamino]methyl]butanoic acid is sourced from PubChem (CID 115250078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).