4,4-dimethyl-2-[(pyridin-4-ylamino)methyl]pentanoic acid

C13H20N2O2 — CID 107475108

IUPAC4,4-dimethyl-2-[(pyridin-4-ylamino)methyl]pentanoic acid
SMILESCC(C)(C)CC(CNc1ccncc1)C(=O)O
InChIInChI=1S/C13H20N2O2/c1-13(2,3)8-10(12(16)17)9-15-11-4-6-14-7-5-11/h4-7,10H,8-9H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyXUWZPFPDYQMNPT-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.63
Rot. Bonds5

About 4,4-dimethyl-2-[(pyridin-4-ylamino)methyl]pentanoic acid

4,4-dimethyl-2-[(pyridin-4-ylamino)methyl]pentanoic acid (PubChem CID 107475108) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 4,4-dimethyl-2-[(pyridin-4-ylamino)methyl]pentanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-2-[(pyridin-4-ylamino)methyl]pentanoic acid
PubChem CID107475108
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name4,4-dimethyl-2-[(pyridin-4-ylamino)methyl]pentanoic acid
SMILESCC(C)(C)CC(CNc1ccncc1)C(=O)O
InChIInChI=1S/C13H20N2O2/c1-13(2,3)8-10(12(16)17)9-15-11-4-6-14-7-5-11/h4-7,10H,8-9H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyXUWZPFPDYQMNPT-UHFFFAOYSA-N
XLogP2.63
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4,4-dimethyl-2-[(pyridin-4-ylamino)methyl]pentanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[(pyridin-4-ylamino)methyl]pentanoic acid?
The IUPAC name of 4,4-dimethyl-2-[(pyridin-4-ylamino)methyl]pentanoic acid (CID 107475108) is 4,4-dimethyl-2-[(pyridin-4-ylamino)methyl]pentanoic acid.
What is the SMILES notation for 4,4-dimethyl-2-[(pyridin-4-ylamino)methyl]pentanoic acid?
The canonical SMILES for 4,4-dimethyl-2-[(pyridin-4-ylamino)methyl]pentanoic acid is CC(C)(C)CC(CNc1ccncc1)C(=O)O.
What is the InChIKey of 4,4-dimethyl-2-[(pyridin-4-ylamino)methyl]pentanoic acid?
The InChIKey is XUWZPFPDYQMNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-13(2,3)8-10(12(16)17)9-15-11-4-6-14-7-5-11/h4-7,10H,8-9H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 4,4-dimethyl-2-[(pyridin-4-ylamino)methyl]pentanoic acid?
4,4-dimethyl-2-[(pyridin-4-ylamino)methyl]pentanoic acid has a molecular weight of 236.31 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[(pyridin-4-ylamino)methyl]pentanoic acid is sourced from PubChem (CID 107475108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).