3-[N-ethyl-5-(ethylaminomethyl)-2-fluoroanilino]propanoic acid

C14H21FN2O2 — CID 84754002

IUPAC3-[N-ethyl-5-(ethylaminomethyl)-2-fluoroanilino]propanoic acid
SMILESCCNCc1ccc(F)c(N(CC)CCC(=O)O)c1
InChIInChI=1S/C14H21FN2O2/c1-3-16-10-11-5-6-12(15)13(9-11)17(4-2)8-7-14(18)19/h5-6,9,16H,3-4,7-8,10H2,1-2H3,(H,18,19)
InChIKeyOAYCJSGQJBQFAM-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.24
Rot. Bonds8

About 3-[N-ethyl-5-(ethylaminomethyl)-2-fluoroanilino]propanoic acid

3-[N-ethyl-5-(ethylaminomethyl)-2-fluoroanilino]propanoic acid (PubChem CID 84754002) has the molecular formula C14H21FN2O2 and a molecular weight of 268.33 g/mol. Its IUPAC name is 3-[N-ethyl-5-(ethylaminomethyl)-2-fluoroanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-ethyl-5-(ethylaminomethyl)-2-fluoroanilino]propanoic acid
PubChem CID84754002
Molecular FormulaC14H21FN2O2
Molecular Weight268.33 g/mol
Exact Mass268.16
IUPAC Name3-[N-ethyl-5-(ethylaminomethyl)-2-fluoroanilino]propanoic acid
SMILESCCNCc1ccc(F)c(N(CC)CCC(=O)O)c1
InChIInChI=1S/C14H21FN2O2/c1-3-16-10-11-5-6-12(15)13(9-11)17(4-2)8-7-14(18)19/h5-6,9,16H,3-4,7-8,10H2,1-2H3,(H,18,19)
InChIKeyOAYCJSGQJBQFAM-UHFFFAOYSA-N
XLogP2.24
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-(diethylamino)-4-fluorophenyl]methylamino]acetic acid
CID 84753673
5-(ethylaminomethyl)-2-fluoro-N,N-dipropylaniline
CID 84753347
3-[2-fluoro-5-[(propan-2-ylamino)methyl]-N-propylanilino]propanoic acid
CID 84754015
3-[[3-[ethyl(2-hydroxyethyl)amino]-4-fluorophenyl]methylamino]propan-1-ol
CID 84753642
N-ethyl-4-(ethylaminomethyl)-2-fluoro-N-propylaniline
CID 43281781
3-[2-ethoxy-4-(ethylaminomethyl)-N-propylanilino]propanoic acid
CID 84749909
2-[[3-[carboxymethyl(methyl)amino]-4-fluorophenyl]methylamino]acetic acid
CID 84753712
N-butyl-N-ethyl-2-fluoro-5-[(prop-2-enylamino)methyl]aniline
CID 84753418
N,N-diethyl-2-fluoro-5-[[(2-fluorophenyl)methylamino]methyl]aniline
CID 84753702
N-benzyl-N-ethyl-2-fluoro-5-(propylaminomethyl)aniline
CID 84753514
N-[(3,4-difluorophenyl)methyl]ethanamine
CID 24690340
N-benzyl-N-ethyl-4-(ethylaminomethyl)-2-fluoroaniline
CID 43281516

Frequently Asked Questions

What is the IUPAC name of 3-[N-ethyl-5-(ethylaminomethyl)-2-fluoroanilino]propanoic acid?
The IUPAC name of 3-[N-ethyl-5-(ethylaminomethyl)-2-fluoroanilino]propanoic acid (CID 84754002) is 3-[N-ethyl-5-(ethylaminomethyl)-2-fluoroanilino]propanoic acid.
What is the SMILES notation for 3-[N-ethyl-5-(ethylaminomethyl)-2-fluoroanilino]propanoic acid?
The canonical SMILES for 3-[N-ethyl-5-(ethylaminomethyl)-2-fluoroanilino]propanoic acid is CCNCc1ccc(F)c(N(CC)CCC(=O)O)c1.
What is the InChIKey of 3-[N-ethyl-5-(ethylaminomethyl)-2-fluoroanilino]propanoic acid?
The InChIKey is OAYCJSGQJBQFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2/c1-3-16-10-11-5-6-12(15)13(9-11)17(4-2)8-7-14(18)19/h5-6,9,16H,3-4,7-8,10H2,1-2H3,(H,18,19).
What are the key properties of 3-[N-ethyl-5-(ethylaminomethyl)-2-fluoroanilino]propanoic acid?
3-[N-ethyl-5-(ethylaminomethyl)-2-fluoroanilino]propanoic acid has a molecular weight of 268.33 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-ethyl-5-(ethylaminomethyl)-2-fluoroanilino]propanoic acid is sourced from PubChem (CID 84754002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).