3,3-dimethyl-4-(2-pyridin-3-ylethylamino)butanoic acid

C13H20N2O2 — CID 115220433

IUPAC3,3-dimethyl-4-(2-pyridin-3-ylethylamino)butanoic acid
SMILESCC(C)(CNCCc1cccnc1)CC(=O)O
InChIInChI=1S/C13H20N2O2/c1-13(2,8-12(16)17)10-15-7-5-11-4-3-6-14-9-11/h3-4,6,9,15H,5,7-8,10H2,1-2H3,(H,16,17)
InChIKeyHDIBJAQMEVASCB-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.71
Rot. Bonds7

About 3,3-dimethyl-4-(2-pyridin-3-ylethylamino)butanoic acid

3,3-dimethyl-4-(2-pyridin-3-ylethylamino)butanoic acid (PubChem CID 115220433) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3,3-dimethyl-4-(2-pyridin-3-ylethylamino)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-(2-pyridin-3-ylethylamino)butanoic acid
PubChem CID115220433
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name3,3-dimethyl-4-(2-pyridin-3-ylethylamino)butanoic acid
SMILESCC(C)(CNCCc1cccnc1)CC(=O)O
InChIInChI=1S/C13H20N2O2/c1-13(2,8-12(16)17)10-15-7-5-11-4-3-6-14-9-11/h3-4,6,9,15H,5,7-8,10H2,1-2H3,(H,16,17)
InChIKeyHDIBJAQMEVASCB-UHFFFAOYSA-N
XLogP1.71
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 ≤ 51.71
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

N-tert-butyl-2-(2-pyridin-3-ylethylamino)acetamide
CID 60912742
4-[(2-pyridin-3-ylethylamino)methyl]benzoic acid
CID 62215588
3-hydroxy-4-(2-pyridin-3-ylethylamino)butanoic acid
CID 103239880
N-benzyl-2-pyridin-3-ylethanamine
CID 60761296
N-carbamoyl-2-(2-pyridin-3-ylethylamino)acetamide
CID 60913081
2-amino-3-(2-pyridin-3-ylethylamino)propanoic acid
CID 64584041
2-[(2-methylpropan-2-yl)oxy]-N-(2-pyridin-3-ylethyl)acetamide
CID 112605093
(2S)-3,3-dimethyl-2-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid
CID 61204039
2,2,3-trimethyl-3-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid
CID 65266580
5,5-dimethyl-1-pyridin-3-ylhexan-3-one
CID 58286829
3-pyridin-3-ylpropanoic acid;hydrochloride
CID 66648902
2-ethyl-2-[(2-pyridin-3-ylethylcarbamoylamino)methyl]butanoic acid
CID 115430903

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-(2-pyridin-3-ylethylamino)butanoic acid?
The IUPAC name of 3,3-dimethyl-4-(2-pyridin-3-ylethylamino)butanoic acid (CID 115220433) is 3,3-dimethyl-4-(2-pyridin-3-ylethylamino)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-4-(2-pyridin-3-ylethylamino)butanoic acid?
The canonical SMILES for 3,3-dimethyl-4-(2-pyridin-3-ylethylamino)butanoic acid is CC(C)(CNCCc1cccnc1)CC(=O)O.
What is the InChIKey of 3,3-dimethyl-4-(2-pyridin-3-ylethylamino)butanoic acid?
The InChIKey is HDIBJAQMEVASCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-13(2,8-12(16)17)10-15-7-5-11-4-3-6-14-9-11/h3-4,6,9,15H,5,7-8,10H2,1-2H3,(H,16,17).
What are the key properties of 3,3-dimethyl-4-(2-pyridin-3-ylethylamino)butanoic acid?
3,3-dimethyl-4-(2-pyridin-3-ylethylamino)butanoic acid has a molecular weight of 236.31 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(2-pyridin-3-ylethylamino)butanoic acid is sourced from PubChem (CID 115220433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).