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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Related Compounds

4-[[methyl(propan-2-yl)amino]methyl]pyridine-2-carbonitrile
CID 63884796
3-[(2-cyano-4-pyridinyl)methyl-propan-2-ylamino]propanoic acid
CID 63883330
4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]pyridine-2-carbonitrile
CID 63886160
4-[[2-methylpropyl(propan-2-yl)amino]methyl]pyridine-2-carbonitrile
CID 63885383
2-[(3-cyano-4-fluorophenyl)methyl-methylamino]propanoic acid
CID 107882902
methyl 2-[(2-cyano-4-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 63880461
2-[methyl-[(1-methylbenzimidazol-5-yl)methyl]amino]propanoic acid
CID 117041964
2-(2-cyano-4-pyridinyl)propanoic acid
CID 22939335
4-[[2-cyanoethyl(propan-2-yl)amino]methyl]pyridine-2-carbonitrile
CID 63880764
2-[(2-cyano-4-pyridinyl)methyl-methylamino]-N-propylacetamide
CID 63886350
(2-cyano-4-pyridinyl)methylcarbamic acid
CID 126744334
4-[[benzyl(ethyl)amino]methyl]pyridine-2-carbonitrile
CID 63886343

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).