2-[(2-cyano-4-pyridinyl)methyl-methylamino]propanoic acid

C11H13N3O2 — CID 63883137

IUPAC2-[(2-cyano-4-pyridinyl)methyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1ccnc(C#N)c1
InChIInChI=1S/C11H13N3O2/c1-8(11(15)16)14(2)7-9-3-4-13-10(5-9)6-12/h3-5,8H,7H2,1-2H3,(H,15,16)
InChIKeyRBTHONQATPXTNQ-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.86
Rot. Bonds4

About 2-[(2-cyano-4-pyridinyl)methyl-methylamino]propanoic acid

2-[(2-cyano-4-pyridinyl)methyl-methylamino]propanoic acid (PubChem CID 63883137) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-[(2-cyano-4-pyridinyl)methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2-cyano-4-pyridinyl)methyl-methylamino]propanoic acid
PubChem CID63883137
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name2-[(2-cyano-4-pyridinyl)methyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1ccnc(C#N)c1
InChIInChI=1S/C11H13N3O2/c1-8(11(15)16)14(2)7-9-3-4-13-10(5-9)6-12/h3-5,8H,7H2,1-2H3,(H,15,16)
InChIKeyRBTHONQATPXTNQ-UHFFFAOYSA-N
XLogP0.86
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyano-4-pyridinyl)methyl-methylamino]propanoic acid?
The IUPAC name of 2-[(2-cyano-4-pyridinyl)methyl-methylamino]propanoic acid (CID 63883137) is 2-[(2-cyano-4-pyridinyl)methyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[(2-cyano-4-pyridinyl)methyl-methylamino]propanoic acid?
The canonical SMILES for 2-[(2-cyano-4-pyridinyl)methyl-methylamino]propanoic acid is CC(C(=O)O)N(C)Cc1ccnc(C#N)c1.
What is the InChIKey of 2-[(2-cyano-4-pyridinyl)methyl-methylamino]propanoic acid?
The InChIKey is RBTHONQATPXTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-8(11(15)16)14(2)7-9-3-4-13-10(5-9)6-12/h3-5,8H,7H2,1-2H3,(H,15,16).
What are the key properties of 2-[(2-cyano-4-pyridinyl)methyl-methylamino]propanoic acid?
2-[(2-cyano-4-pyridinyl)methyl-methylamino]propanoic acid has a molecular weight of 219.24 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyano-4-pyridinyl)methyl-methylamino]propanoic acid is sourced from PubChem (CID 63883137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).