2-(dimethylamino)butanoic acid;2-(trimethylazaniumyl)butanoate

C13H28N2O4 — CID 159913511

IUPAC2-(dimethylamino)butanoic acid;2-(trimethylazaniumyl)butanoate
SMILESCCC(C(=O)O)N(C)C.CCC(C(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C7H15NO2.C6H13NO2/c1-5-6(7(9)10)8(2,3)4;1-4-5(6(8)9)7(2)3/h6H,5H2,1-4H3;5H,4H2,1-3H3,(H,8,9)
InChIKeyNXMCTCGIVMWOMS-UHFFFAOYSA-N
MW276.38 g/mol
LogP-0.37
Rot. Bonds6

About 2-(dimethylamino)butanoic acid;2-(trimethylazaniumyl)butanoate

2-(dimethylamino)butanoic acid;2-(trimethylazaniumyl)butanoate (PubChem CID 159913511) has the molecular formula C13H28N2O4 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-(dimethylamino)butanoic acid;2-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name2-(dimethylamino)butanoic acid;2-(trimethylazaniumyl)butanoate
PubChem CID159913511
Molecular FormulaC13H28N2O4
Molecular Weight276.38 g/mol
Exact Mass276.20
IUPAC Name2-(dimethylamino)butanoic acid;2-(trimethylazaniumyl)butanoate
SMILESCCC(C(=O)O)N(C)C.CCC(C(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C7H15NO2.C6H13NO2/c1-5-6(7(9)10)8(2,3)4;1-4-5(6(8)9)7(2)3/h6H,5H2,1-4H3;5H,4H2,1-3H3,(H,8,9)
InChIKeyNXMCTCGIVMWOMS-UHFFFAOYSA-N
XLogP-0.37
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-(dimethylamino)butanoic acid;2-(trimethylazaniumyl)butanoate 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 2-(dimethylamino)butanoic acid;2-(trimethylazaniumyl)butanoate?
The IUPAC name of 2-(dimethylamino)butanoic acid;2-(trimethylazaniumyl)butanoate (CID 159913511) is 2-(dimethylamino)butanoic acid;2-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 2-(dimethylamino)butanoic acid;2-(trimethylazaniumyl)butanoate?
The canonical SMILES for 2-(dimethylamino)butanoic acid;2-(trimethylazaniumyl)butanoate is CCC(C(=O)O)N(C)C.CCC(C(=O)[O-])[N+](C)(C)C.
What is the InChIKey of 2-(dimethylamino)butanoic acid;2-(trimethylazaniumyl)butanoate?
The InChIKey is NXMCTCGIVMWOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2.C6H13NO2/c1-5-6(7(9)10)8(2,3)4;1-4-5(6(8)9)7(2)3/h6H,5H2,1-4H3;5H,4H2,1-3H3,(H,8,9).
What are the key properties of 2-(dimethylamino)butanoic acid;2-(trimethylazaniumyl)butanoate?
2-(dimethylamino)butanoic acid;2-(trimethylazaniumyl)butanoate has a molecular weight of 276.38 g/mol, XLogP of -0.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)butanoic acid;2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 159913511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).