4-[(2-methyl-2-pyridin-3-ylpropyl)amino]butanoic acid

C13H20N2O2 — CID 115218841

IUPAC4-[(2-methyl-2-pyridin-3-ylpropyl)amino]butanoic acid
SMILESCC(C)(CNCCCC(=O)O)c1cccnc1
InChIInChI=1S/C13H20N2O2/c1-13(2,11-5-3-7-14-9-11)10-15-8-4-6-12(16)17/h3,5,7,9,15H,4,6,8,10H2,1-2H3,(H,16,17)
InChIKeyMJPNHMPXXFYEDB-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.81
Rot. Bonds7

About 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]butanoic acid

4-[(2-methyl-2-pyridin-3-ylpropyl)amino]butanoic acid (PubChem CID 115218841) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(2-methyl-2-pyridin-3-ylpropyl)amino]butanoic acid
PubChem CID115218841
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name4-[(2-methyl-2-pyridin-3-ylpropyl)amino]butanoic acid
SMILESCC(C)(CNCCCC(=O)O)c1cccnc1
InChIInChI=1S/C13H20N2O2/c1-13(2,11-5-3-7-14-9-11)10-15-8-4-6-12(16)17/h3,5,7,9,15H,4,6,8,10H2,1-2H3,(H,16,17)
InChIKeyMJPNHMPXXFYEDB-UHFFFAOYSA-N
XLogP1.81
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]butanoate
CID 115233553
4-[(2-methyl-2-pyridin-3-ylpropyl)amino]-4-oxobutanoic acid
CID 115163778
4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanoic acid
CID 115218819
2-methyl-3-[(2-methyl-2-pyridin-3-ylpropyl)amino]propanoic acid
CID 115219667
2-(methylamino)-3-[(2-methyl-2-pyridin-3-ylpropyl)amino]propanoic acid
CID 115256328
N-(2-methyl-2-pyridin-3-ylpropyl)-N'-propan-2-ylethane-1,2-diamine
CID 115206679
N-(chloromethyl)-2-methyl-2-pyridin-3-ylpropan-1-amine
CID 115263711
(2-methyl-2-pyridin-3-ylpropyl)urea
CID 115168843
2,2-dimethyl-3-[(2-methyl-2-pyridin-3-ylpropyl)amino]-3-oxopropanoic acid
CID 115164093
4-amino-N-(2-methyl-2-pyridin-3-ylpropyl)butanamide
CID 115155544
N-(2-methyl-2-pyridin-3-ylpropyl)-3-sulfanylpropanamide
CID 115168144
5-(pyridin-3-ylamino)pentanoic acid
CID 102421086

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]butanoic acid?
The IUPAC name of 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]butanoic acid (CID 115218841) is 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]butanoic acid.
What is the SMILES notation for 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]butanoic acid?
The canonical SMILES for 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]butanoic acid is CC(C)(CNCCCC(=O)O)c1cccnc1.
What is the InChIKey of 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]butanoic acid?
The InChIKey is MJPNHMPXXFYEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-13(2,11-5-3-7-14-9-11)10-15-8-4-6-12(16)17/h3,5,7,9,15H,4,6,8,10H2,1-2H3,(H,16,17).
What are the key properties of 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]butanoic acid?
4-[(2-methyl-2-pyridin-3-ylpropyl)amino]butanoic acid has a molecular weight of 236.31 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]butanoic acid is sourced from PubChem (CID 115218841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).