3-[2-(diethylamino)-4-pyridinyl]propanoic acid

C12H18N2O2 — CID 90487991

IUPAC3-[2-(diethylamino)-4-pyridinyl]propanoic acid
SMILESCCN(CC)c1cc(CCC(=O)O)ccn1
InChIInChI=1S/C12H18N2O2/c1-3-14(4-2)11-9-10(7-8-13-11)5-6-12(15)16/h7-9H,3-6H2,1-2H3,(H,15,16)
InChIKeyRKLDXJCPHHPLHZ-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.95
Rot. Bonds6

About 3-[2-(diethylamino)-4-pyridinyl]propanoic acid

3-[2-(diethylamino)-4-pyridinyl]propanoic acid (PubChem CID 90487991) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-[2-(diethylamino)-4-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(diethylamino)-4-pyridinyl]propanoic acid
PubChem CID90487991
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name3-[2-(diethylamino)-4-pyridinyl]propanoic acid
SMILESCCN(CC)c1cc(CCC(=O)O)ccn1
InChIInChI=1S/C12H18N2O2/c1-3-14(4-2)11-9-10(7-8-13-11)5-6-12(15)16/h7-9H,3-6H2,1-2H3,(H,15,16)
InChIKeyRKLDXJCPHHPLHZ-UHFFFAOYSA-N
XLogP1.95
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(diethylamino)-4-pyridinyl]propanoic acid?
The IUPAC name of 3-[2-(diethylamino)-4-pyridinyl]propanoic acid (CID 90487991) is 3-[2-(diethylamino)-4-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[2-(diethylamino)-4-pyridinyl]propanoic acid?
The canonical SMILES for 3-[2-(diethylamino)-4-pyridinyl]propanoic acid is CCN(CC)c1cc(CCC(=O)O)ccn1.
What is the InChIKey of 3-[2-(diethylamino)-4-pyridinyl]propanoic acid?
The InChIKey is RKLDXJCPHHPLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-3-14(4-2)11-9-10(7-8-13-11)5-6-12(15)16/h7-9H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 3-[2-(diethylamino)-4-pyridinyl]propanoic acid?
3-[2-(diethylamino)-4-pyridinyl]propanoic acid has a molecular weight of 222.29 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diethylamino)-4-pyridinyl]propanoic acid is sourced from PubChem (CID 90487991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).