3-[1-(4-pyridin-4-ylphenyl)ethylamino]propanoic acid

C16H18N2O2 — CID 139017053

IUPAC3-[1-(4-pyridin-4-ylphenyl)ethylamino]propanoic acid
SMILESCC(NCCC(=O)O)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C16H18N2O2/c1-12(18-11-8-16(19)20)13-2-4-14(5-3-13)15-6-9-17-10-7-15/h2-7,9-10,12,18H,8,11H2,1H3,(H,19,20)
InChIKeyNOMYLBOLRXPIQH-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.87
Rot. Bonds6

About 3-[1-(4-pyridin-4-ylphenyl)ethylamino]propanoic acid

3-[1-(4-pyridin-4-ylphenyl)ethylamino]propanoic acid (PubChem CID 139017053) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-[1-(4-pyridin-4-ylphenyl)ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-pyridin-4-ylphenyl)ethylamino]propanoic acid
PubChem CID139017053
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name3-[1-(4-pyridin-4-ylphenyl)ethylamino]propanoic acid
SMILESCC(NCCC(=O)O)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C16H18N2O2/c1-12(18-11-8-16(19)20)13-2-4-14(5-3-13)15-6-9-17-10-7-15/h2-7,9-10,12,18H,8,11H2,1H3,(H,19,20)
InChIKeyNOMYLBOLRXPIQH-UHFFFAOYSA-N
XLogP2.87
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-phenylethylamino)propanoic acid
CID 2826777
3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]propanoic acid
CID 81352269
3-[1-(4-fluorophenyl)ethylamino]propanoic acid
CID 43087255
3-[methyl-[1-(4-pyridin-4-ylphenyl)ethylcarbamoyl]amino]propanoic acid
CID 122004708
3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propanoic acid
CID 81371134
3-[[(1S)-1-pyridin-3-ylethyl]amino]propanoic acid
CID 81404422
3-(1-pyridin-4-ylethylcarbamoylamino)propanoic acid
CID 61198838
3-[1-(4-ethoxyphenyl)ethylamino]propanoic acid
CID 43088463
2-(methylamino)-N-[1-(4-pyridin-4-ylphenyl)ethyl]acetamide
CID 120704833
3-(1-naphthalen-2-ylethylamino)propanoic acid
CID 43087222
[4-[[1-(4-pyridin-4-ylphenyl)ethylamino]methyl]phenyl]methanol
CID 110009844
4-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 63866910

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-pyridin-4-ylphenyl)ethylamino]propanoic acid?
The IUPAC name of 3-[1-(4-pyridin-4-ylphenyl)ethylamino]propanoic acid (CID 139017053) is 3-[1-(4-pyridin-4-ylphenyl)ethylamino]propanoic acid.
What is the SMILES notation for 3-[1-(4-pyridin-4-ylphenyl)ethylamino]propanoic acid?
The canonical SMILES for 3-[1-(4-pyridin-4-ylphenyl)ethylamino]propanoic acid is CC(NCCC(=O)O)c1ccc(-c2ccncc2)cc1.
What is the InChIKey of 3-[1-(4-pyridin-4-ylphenyl)ethylamino]propanoic acid?
The InChIKey is NOMYLBOLRXPIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-12(18-11-8-16(19)20)13-2-4-14(5-3-13)15-6-9-17-10-7-15/h2-7,9-10,12,18H,8,11H2,1H3,(H,19,20).
What are the key properties of 3-[1-(4-pyridin-4-ylphenyl)ethylamino]propanoic acid?
3-[1-(4-pyridin-4-ylphenyl)ethylamino]propanoic acid has a molecular weight of 270.33 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-pyridin-4-ylphenyl)ethylamino]propanoic acid is sourced from PubChem (CID 139017053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).