4-(N-ethyl-4-fluoroanilino)-2-(methylamino)butanoic acid

C13H19FN2O2 — CID 55145679

IUPAC4-(N-ethyl-4-fluoroanilino)-2-(methylamino)butanoic acid
SMILESCCN(CCC(NC)C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C13H19FN2O2/c1-3-16(9-8-12(15-2)13(17)18)11-6-4-10(14)5-7-11/h4-7,12,15H,3,8-9H2,1-2H3,(H,17,18)
InChIKeyMRCHUKIEEPOBJR-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.71
Rot. Bonds7

About 4-(N-ethyl-4-fluoroanilino)-2-(methylamino)butanoic acid

4-(N-ethyl-4-fluoroanilino)-2-(methylamino)butanoic acid (PubChem CID 55145679) has the molecular formula C13H19FN2O2 and a molecular weight of 254.31 g/mol. Its IUPAC name is 4-(N-ethyl-4-fluoroanilino)-2-(methylamino)butanoic acid.

Molecular Properties

Compound Name4-(N-ethyl-4-fluoroanilino)-2-(methylamino)butanoic acid
PubChem CID55145679
Molecular FormulaC13H19FN2O2
Molecular Weight254.31 g/mol
Exact Mass254.14
IUPAC Name4-(N-ethyl-4-fluoroanilino)-2-(methylamino)butanoic acid
SMILESCCN(CCC(NC)C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C13H19FN2O2/c1-3-16(9-8-12(15-2)13(17)18)11-6-4-10(14)5-7-11/h4-7,12,15H,3,8-9H2,1-2H3,(H,17,18)
InChIKeyMRCHUKIEEPOBJR-UHFFFAOYSA-N
XLogP1.71
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-4-(N-ethyl-4-fluoroanilino)butanamide
CID 63054688
2-(cyclopropylamino)-4-(N-ethylanilino)butanoic acid
CID 63027827
N'-ethyl-N'-(4-fluorophenyl)-2-methylbutane-1,4-diamine
CID 81080487
N,N-diethyl-4-fluoroaniline
CID 592416
N-[4-(diethylamino)phenyl]-N'-(4-fluorophenyl)oxamide
CID 108512632
1-N-ethyl-1-N-(4-fluorophenyl)-2-N-methylpentane-1,2-diamine
CID 62041448
(2R)-2-[[ethyl-(4-fluorophenyl)carbamoyl]amino]-4-hydroxybutanoic acid
CID 107827402
2-amino-4-(N-ethyl-4-methylanilino)butanoic acid
CID 63052954
2-(cyclopropylamino)-4-(N-ethyl-4-fluoroanilino)butan-1-ol
CID 64791325
N'-ethyl-N'-(4-fluorophenyl)ethane-1,2-diamine
CID 28772410
(2S)-3-[4-(4-fluorophenyl)phenyl]-2-(methylamino)propanoic acid
CID 162376814
2-amino-4-(N-ethylanilino)butanoic acid
CID 63027828

Frequently Asked Questions

What is the IUPAC name of 4-(N-ethyl-4-fluoroanilino)-2-(methylamino)butanoic acid?
The IUPAC name of 4-(N-ethyl-4-fluoroanilino)-2-(methylamino)butanoic acid (CID 55145679) is 4-(N-ethyl-4-fluoroanilino)-2-(methylamino)butanoic acid.
What is the SMILES notation for 4-(N-ethyl-4-fluoroanilino)-2-(methylamino)butanoic acid?
The canonical SMILES for 4-(N-ethyl-4-fluoroanilino)-2-(methylamino)butanoic acid is CCN(CCC(NC)C(=O)O)c1ccc(F)cc1.
What is the InChIKey of 4-(N-ethyl-4-fluoroanilino)-2-(methylamino)butanoic acid?
The InChIKey is MRCHUKIEEPOBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2/c1-3-16(9-8-12(15-2)13(17)18)11-6-4-10(14)5-7-11/h4-7,12,15H,3,8-9H2,1-2H3,(H,17,18).
What are the key properties of 4-(N-ethyl-4-fluoroanilino)-2-(methylamino)butanoic acid?
4-(N-ethyl-4-fluoroanilino)-2-(methylamino)butanoic acid has a molecular weight of 254.31 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-ethyl-4-fluoroanilino)-2-(methylamino)butanoic acid is sourced from PubChem (CID 55145679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).