3-[N-[3-(dimethylamino)propyl]-4-fluoroanilino]propanoic acid

C14H21FN2O2 — CID 82319968

IUPAC3-[N-[3-(dimethylamino)propyl]-4-fluoroanilino]propanoic acid
SMILESCN(C)CCCN(CCC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C14H21FN2O2/c1-16(2)9-3-10-17(11-8-14(18)19)13-6-4-12(15)5-7-13/h4-7H,3,8-11H2,1-2H3,(H,18,19)
InChIKeyILPSYPIDJAWBDU-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.06
Rot. Bonds8

About 3-[N-[3-(dimethylamino)propyl]-4-fluoroanilino]propanoic acid

3-[N-[3-(dimethylamino)propyl]-4-fluoroanilino]propanoic acid (PubChem CID 82319968) has the molecular formula C14H21FN2O2 and a molecular weight of 268.33 g/mol. Its IUPAC name is 3-[N-[3-(dimethylamino)propyl]-4-fluoroanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-[3-(dimethylamino)propyl]-4-fluoroanilino]propanoic acid
PubChem CID82319968
Molecular FormulaC14H21FN2O2
Molecular Weight268.33 g/mol
Exact Mass268.16
IUPAC Name3-[N-[3-(dimethylamino)propyl]-4-fluoroanilino]propanoic acid
SMILESCN(C)CCCN(CCC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C14H21FN2O2/c1-16(2)9-3-10-17(11-8-14(18)19)13-6-4-12(15)5-7-13/h4-7H,3,8-11H2,1-2H3,(H,18,19)
InChIKeyILPSYPIDJAWBDU-UHFFFAOYSA-N
XLogP2.06
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[N-[3-(dimethylamino)propyl]anilino]propanoic acid
CID 82319994
3-[N-[3-(dimethylamino)propyl]-4-ethylanilino]propanoic acid
CID 82319981
3-[4-acetyl-N-[3-(dimethylamino)propyl]anilino]propanoic acid
CID 82319957
3-[4-butyl-N-[3-(dimethylamino)propyl]anilino]propanoic acid
CID 95532524
3-[N-[3-(dimethylamino)propyl]-4-ethoxyanilino]propanoic acid
CID 82319961
3-[N-[3-(dimethylamino)propyl]-2,5-difluoroanilino]propanoic acid
CID 82320001
3-[N-[3-(dimethylamino)propyl]-2,4-difluoroanilino]propanoic acid
CID 82320002
4-[N-(2-carboxyethyl)-3,4-difluoroanilino]butanoic acid
CID 82320137
4-[N-(2-carboxyethyl)-4-(carboxymethyl)anilino]butanoic acid
CID 95532683
4-[4-butyl-N-(2-carboxyethyl)anilino]butanoic acid
CID 95532684
3-[2-amino-N-[3-(dimethylamino)propyl]anilino]propanoic acid
CID 114525625
3-[4-methyl-N-(4,4,4-trifluorobutyl)anilino]propanoic acid
CID 115514606

Frequently Asked Questions

What is the IUPAC name of 3-[N-[3-(dimethylamino)propyl]-4-fluoroanilino]propanoic acid?
The IUPAC name of 3-[N-[3-(dimethylamino)propyl]-4-fluoroanilino]propanoic acid (CID 82319968) is 3-[N-[3-(dimethylamino)propyl]-4-fluoroanilino]propanoic acid.
What is the SMILES notation for 3-[N-[3-(dimethylamino)propyl]-4-fluoroanilino]propanoic acid?
The canonical SMILES for 3-[N-[3-(dimethylamino)propyl]-4-fluoroanilino]propanoic acid is CN(C)CCCN(CCC(=O)O)c1ccc(F)cc1.
What is the InChIKey of 3-[N-[3-(dimethylamino)propyl]-4-fluoroanilino]propanoic acid?
The InChIKey is ILPSYPIDJAWBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2/c1-16(2)9-3-10-17(11-8-14(18)19)13-6-4-12(15)5-7-13/h4-7H,3,8-11H2,1-2H3,(H,18,19).
What are the key properties of 3-[N-[3-(dimethylamino)propyl]-4-fluoroanilino]propanoic acid?
3-[N-[3-(dimethylamino)propyl]-4-fluoroanilino]propanoic acid has a molecular weight of 268.33 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[3-(dimethylamino)propyl]-4-fluoroanilino]propanoic acid is sourced from PubChem (CID 82319968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).