3-[benzyl-(4-methyl-2-pyridinyl)amino]propanoic acid

C16H18N2O2 — CID 82317310

IUPAC3-[benzyl-(4-methyl-2-pyridinyl)amino]propanoic acid
SMILESCc1ccnc(N(CCC(=O)O)Cc2ccccc2)c1
InChIInChI=1S/C16H18N2O2/c1-13-7-9-17-15(11-13)18(10-8-16(19)20)12-14-5-3-2-4-6-14/h2-7,9,11H,8,10,12H2,1H3,(H,19,20)
InChIKeyJHXVQYOXAAEXTK-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.87
Rot. Bonds6

About 3-[benzyl-(4-methyl-2-pyridinyl)amino]propanoic acid

3-[benzyl-(4-methyl-2-pyridinyl)amino]propanoic acid (PubChem CID 82317310) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-[benzyl-(4-methyl-2-pyridinyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[benzyl-(4-methyl-2-pyridinyl)amino]propanoic acid
PubChem CID82317310
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name3-[benzyl-(4-methyl-2-pyridinyl)amino]propanoic acid
SMILESCc1ccnc(N(CCC(=O)O)Cc2ccccc2)c1
InChIInChI=1S/C16H18N2O2/c1-13-7-9-17-15(11-13)18(10-8-16(19)20)12-14-5-3-2-4-6-14/h2-7,9,11H,8,10,12H2,1H3,(H,19,20)
InChIKeyJHXVQYOXAAEXTK-UHFFFAOYSA-N
XLogP2.87
TPSA53.43 Ų
H-Bond Donors1
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 ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-(4-methyl-2-pyridinyl)amino]propanoic acid?
The IUPAC name of 3-[benzyl-(4-methyl-2-pyridinyl)amino]propanoic acid (CID 82317310) is 3-[benzyl-(4-methyl-2-pyridinyl)amino]propanoic acid.
What is the SMILES notation for 3-[benzyl-(4-methyl-2-pyridinyl)amino]propanoic acid?
The canonical SMILES for 3-[benzyl-(4-methyl-2-pyridinyl)amino]propanoic acid is Cc1ccnc(N(CCC(=O)O)Cc2ccccc2)c1.
What is the InChIKey of 3-[benzyl-(4-methyl-2-pyridinyl)amino]propanoic acid?
The InChIKey is JHXVQYOXAAEXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-13-7-9-17-15(11-13)18(10-8-16(19)20)12-14-5-3-2-4-6-14/h2-7,9,11H,8,10,12H2,1H3,(H,19,20).
What are the key properties of 3-[benzyl-(4-methyl-2-pyridinyl)amino]propanoic acid?
3-[benzyl-(4-methyl-2-pyridinyl)amino]propanoic acid has a molecular weight of 270.33 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-(4-methyl-2-pyridinyl)amino]propanoic acid is sourced from PubChem (CID 82317310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).