3-[cyanomethyl(pyridin-2-ylmethyl)amino]propanoic acid

C11H13N3O2 — CID 82328509

IUPAC3-[cyanomethyl(pyridin-2-ylmethyl)amino]propanoic acid
SMILESN#CCN(CCC(=O)O)Cc1ccccn1
InChIInChI=1S/C11H13N3O2/c12-5-8-14(7-4-11(15)16)9-10-3-1-2-6-13-10/h1-3,6H,4,7-9H2,(H,15,16)
InChIKeyGRKUBACEZWRDLO-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.88
Rot. Bonds6

About 3-[cyanomethyl(pyridin-2-ylmethyl)amino]propanoic acid

3-[cyanomethyl(pyridin-2-ylmethyl)amino]propanoic acid (PubChem CID 82328509) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-[cyanomethyl(pyridin-2-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[cyanomethyl(pyridin-2-ylmethyl)amino]propanoic acid
PubChem CID82328509
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name3-[cyanomethyl(pyridin-2-ylmethyl)amino]propanoic acid
SMILESN#CCN(CCC(=O)O)Cc1ccccn1
InChIInChI=1S/C11H13N3O2/c12-5-8-14(7-4-11(15)16)9-10-3-1-2-6-13-10/h1-3,6H,4,7-9H2,(H,15,16)
InChIKeyGRKUBACEZWRDLO-UHFFFAOYSA-N
XLogP0.88
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[ethyl(pyridin-2-ylmethyl)amino]propanoic acid
CID 61010631
3-[pyridin-2-ylmethyl(2-pyrrolidin-1-ylethyl)amino]propanoic acid
CID 82329917
3-[[2-(diethylamino)-2-oxoethyl]-(pyridin-2-ylmethyl)amino]propanoic acid
CID 82327071
8-[bis(pyridin-2-ylmethyl)amino]octanoic acid
CID 67061848
3-[[4-(dimethylamino)-6-(hydroxymethyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]propanoic acid
CID 10969990
15-[carboxymethyl(pyridin-2-ylmethyl)amino]pentadecanoic acid
CID 90804342
azanylidyneoxidanium;carbon monoxide;2-[carboxymethyl(pyridin-2-ylmethyl)amino]acetic acid;rhenium
CID 10344552
acetic acid;2-[bis(pyridin-2-ylmethyl)amino]acetic acid
CID 162118901
3-[cyanomethyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82328504
3-[3-oxobutan-2-yl(pyridin-2-ylmethyl)amino]propanoic acid
CID 82329316
N-prop-2-ynyl-N,N',N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 102448353
osmium;pyridine-2-carboxylic acid;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 171575278

Frequently Asked Questions

What is the IUPAC name of 3-[cyanomethyl(pyridin-2-ylmethyl)amino]propanoic acid?
The IUPAC name of 3-[cyanomethyl(pyridin-2-ylmethyl)amino]propanoic acid (CID 82328509) is 3-[cyanomethyl(pyridin-2-ylmethyl)amino]propanoic acid.
What is the SMILES notation for 3-[cyanomethyl(pyridin-2-ylmethyl)amino]propanoic acid?
The canonical SMILES for 3-[cyanomethyl(pyridin-2-ylmethyl)amino]propanoic acid is N#CCN(CCC(=O)O)Cc1ccccn1.
What is the InChIKey of 3-[cyanomethyl(pyridin-2-ylmethyl)amino]propanoic acid?
The InChIKey is GRKUBACEZWRDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c12-5-8-14(7-4-11(15)16)9-10-3-1-2-6-13-10/h1-3,6H,4,7-9H2,(H,15,16).
What are the key properties of 3-[cyanomethyl(pyridin-2-ylmethyl)amino]propanoic acid?
3-[cyanomethyl(pyridin-2-ylmethyl)amino]propanoic acid has a molecular weight of 219.24 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyanomethyl(pyridin-2-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 82328509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).