2-(pyridin-3-ylmethylamino)propanoic acid;dihydrochloride

C9H14Cl2N2O2 — CID 42935501

IUPAC2-(pyridin-3-ylmethylamino)propanoic acid;dihydrochloride
SMILESCC(NCc1cccnc1)C(=O)O.Cl.Cl
InChIInChI=1S/C9H12N2O2.2ClH/c1-7(9(12)13)11-6-8-3-2-4-10-5-8;;/h2-5,7,11H,6H2,1H3,(H,12,13);2*1H
InChIKeyDHHBAIPCAQDYQG-UHFFFAOYSA-N
MW253.13 g/mol
LogP1.49
Rot. Bonds4

About 2-(pyridin-3-ylmethylamino)propanoic acid;dihydrochloride

2-(pyridin-3-ylmethylamino)propanoic acid;dihydrochloride (PubChem CID 42935501) has the molecular formula C9H14Cl2N2O2 and a molecular weight of 253.13 g/mol. Its IUPAC name is 2-(pyridin-3-ylmethylamino)propanoic acid;dihydrochloride.

Molecular Properties

Compound Name2-(pyridin-3-ylmethylamino)propanoic acid;dihydrochloride
PubChem CID42935501
Molecular FormulaC9H14Cl2N2O2
Molecular Weight253.13 g/mol
Exact Mass252.04
IUPAC Name2-(pyridin-3-ylmethylamino)propanoic acid;dihydrochloride
SMILESCC(NCc1cccnc1)C(=O)O.Cl.Cl
InChIInChI=1S/C9H12N2O2.2ClH/c1-7(9(12)13)11-6-8-3-2-4-10-5-8;;/h2-5,7,11H,6H2,1H3,(H,12,13);2*1H
InChIKeyDHHBAIPCAQDYQG-UHFFFAOYSA-N
XLogP1.49
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.13
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-3-ylmethylamino)propanoic acid;dihydrochloride?
The IUPAC name of 2-(pyridin-3-ylmethylamino)propanoic acid;dihydrochloride (CID 42935501) is 2-(pyridin-3-ylmethylamino)propanoic acid;dihydrochloride.
What is the SMILES notation for 2-(pyridin-3-ylmethylamino)propanoic acid;dihydrochloride?
The canonical SMILES for 2-(pyridin-3-ylmethylamino)propanoic acid;dihydrochloride is CC(NCc1cccnc1)C(=O)O.Cl.Cl.
What is the InChIKey of 2-(pyridin-3-ylmethylamino)propanoic acid;dihydrochloride?
The InChIKey is DHHBAIPCAQDYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2.2ClH/c1-7(9(12)13)11-6-8-3-2-4-10-5-8;;/h2-5,7,11H,6H2,1H3,(H,12,13);2*1H.
What are the key properties of 2-(pyridin-3-ylmethylamino)propanoic acid;dihydrochloride?
2-(pyridin-3-ylmethylamino)propanoic acid;dihydrochloride has a molecular weight of 253.13 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-3-ylmethylamino)propanoic acid;dihydrochloride is sourced from PubChem (CID 42935501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).