3-(pyridin-2-ylmethylamino)propanoic acid

C9H12N2O2 — CID 16770017

IUPAC3-(pyridin-2-ylmethylamino)propanoic acid
SMILESO=C(O)CCNCc1ccccn1
InChIInChI=1S/C9H12N2O2/c12-9(13)4-6-10-7-8-3-1-2-5-11-8/h1-3,5,10H,4,6-7H2,(H,12,13)
InChIKeyPFABWZAHJPWPGS-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.65
Rot. Bonds5

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

3-(pyridin-2-ylmethylamino)propanoic acid (PubChem CID 16770017) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 3-(pyridin-2-ylmethylamino)propanoic acid.

Molecular Properties

Compound Name3-(pyridin-2-ylmethylamino)propanoic acid
PubChem CID16770017
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name3-(pyridin-2-ylmethylamino)propanoic acid
SMILESO=C(O)CCNCc1ccccn1
InChIInChI=1S/C9H12N2O2/c12-9(13)4-6-10-7-8-3-1-2-5-11-8/h1-3,5,10H,4,6-7H2,(H,12,13)
InChIKeyPFABWZAHJPWPGS-UHFFFAOYSA-N
XLogP0.65
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-2-ylmethylamino)propanoic acid?
The IUPAC name of 3-(pyridin-2-ylmethylamino)propanoic acid (CID 16770017) is 3-(pyridin-2-ylmethylamino)propanoic acid.
What is the SMILES notation for 3-(pyridin-2-ylmethylamino)propanoic acid?
The canonical SMILES for 3-(pyridin-2-ylmethylamino)propanoic acid is O=C(O)CCNCc1ccccn1.
What is the InChIKey of 3-(pyridin-2-ylmethylamino)propanoic acid?
The InChIKey is PFABWZAHJPWPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c12-9(13)4-6-10-7-8-3-1-2-5-11-8/h1-3,5,10H,4,6-7H2,(H,12,13).
What are the key properties of 3-(pyridin-2-ylmethylamino)propanoic acid?
3-(pyridin-2-ylmethylamino)propanoic acid has a molecular weight of 180.21 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-2-ylmethylamino)propanoic acid is sourced from PubChem (CID 16770017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).