2-[(2-cyano-4-pyridinyl)methylamino]-2-methylpentanoic acid

C13H17N3O2 — CID 63882556

IUPAC2-[(2-cyano-4-pyridinyl)methylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NCc1ccnc(C#N)c1)C(=O)O
InChIInChI=1S/C13H17N3O2/c1-3-5-13(2,12(17)18)16-9-10-4-6-15-11(7-10)8-14/h4,6-7,16H,3,5,9H2,1-2H3,(H,17,18)
InChIKeyPJGPZOAZTNKGKI-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.69
Rot. Bonds6

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

2-[(2-cyano-4-pyridinyl)methylamino]-2-methylpentanoic acid (PubChem CID 63882556) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-[(2-cyano-4-pyridinyl)methylamino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[(2-cyano-4-pyridinyl)methylamino]-2-methylpentanoic acid
PubChem CID63882556
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-[(2-cyano-4-pyridinyl)methylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NCc1ccnc(C#N)c1)C(=O)O
InChIInChI=1S/C13H17N3O2/c1-3-5-13(2,12(17)18)16-9-10-4-6-15-11(7-10)8-14/h4,6-7,16H,3,5,9H2,1-2H3,(H,17,18)
InChIKeyPJGPZOAZTNKGKI-UHFFFAOYSA-N
XLogP1.69
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(2-cyano-4-pyridinyl)methylamino]-2-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3-methylpentan-3-ylamino)methyl]pyridine-2-carbonitrile
CID 103829289
(2-cyano-4-pyridinyl)methylcarbamic acid
CID 126744334
4-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]pyridine-2-carbonitrile
CID 107865267
4-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]pyridine-2-carbonitrile
CID 107852402
2-methyl-2-[(3-methylphenyl)methylamino]pentanoic acid
CID 43619529
2-[(4-methoxyphenyl)methylamino]-2-methylpentanoic acid
CID 43619594
2-[[3-(methoxymethyl)phenyl]methylamino]-2-methylpentanoic acid
CID 61342159
2-methyl-2-[(3-propoxyphenyl)methylamino]pentanoic acid
CID 65055831
2-[(2-cyano-5-fluorophenyl)methylamino]-2-methylpentanoic acid
CID 64770461
2-[(4-bromophenyl)methylamino]-2-methylpentanoic acid
CID 43619765
2-[(6-cyano-2-pyridinyl)amino]-2-methylpentanoic acid
CID 64590334
methyl 2-[(2-cyano-4-pyridinyl)methylamino]propanoate
CID 63880745

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyano-4-pyridinyl)methylamino]-2-methylpentanoic acid?
The IUPAC name of 2-[(2-cyano-4-pyridinyl)methylamino]-2-methylpentanoic acid (CID 63882556) is 2-[(2-cyano-4-pyridinyl)methylamino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[(2-cyano-4-pyridinyl)methylamino]-2-methylpentanoic acid?
The canonical SMILES for 2-[(2-cyano-4-pyridinyl)methylamino]-2-methylpentanoic acid is CCCC(C)(NCc1ccnc(C#N)c1)C(=O)O.
What is the InChIKey of 2-[(2-cyano-4-pyridinyl)methylamino]-2-methylpentanoic acid?
The InChIKey is PJGPZOAZTNKGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-3-5-13(2,12(17)18)16-9-10-4-6-15-11(7-10)8-14/h4,6-7,16H,3,5,9H2,1-2H3,(H,17,18).
What are the key properties of 2-[(2-cyano-4-pyridinyl)methylamino]-2-methylpentanoic acid?
2-[(2-cyano-4-pyridinyl)methylamino]-2-methylpentanoic acid has a molecular weight of 247.30 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyano-4-pyridinyl)methylamino]-2-methylpentanoic acid is sourced from PubChem (CID 63882556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).