2,3-bis(diethylamino)butane-1,3-diol

C12H28N2O2 — CID 57109468

IUPAC2,3-bis(diethylamino)butane-1,3-diol
SMILESCCN(CC)C(CO)C(C)(O)N(CC)CC
InChIInChI=1S/C12H28N2O2/c1-6-13(7-2)11(10-15)12(5,16)14(8-3)9-4/h11,15-16H,6-10H2,1-5H3
InChIKeyQKDJBMRBAHWPPR-UHFFFAOYSA-N
MW232.37 g/mol
LogP0.74
Rot. Bonds8

About 2,3-bis(diethylamino)butane-1,3-diol

2,3-bis(diethylamino)butane-1,3-diol (PubChem CID 57109468) has the molecular formula C12H28N2O2 and a molecular weight of 232.37 g/mol. Its IUPAC name is 2,3-bis(diethylamino)butane-1,3-diol.

Molecular Properties

Compound Name2,3-bis(diethylamino)butane-1,3-diol
PubChem CID57109468
Molecular FormulaC12H28N2O2
Molecular Weight232.37 g/mol
Exact Mass232.22
IUPAC Name2,3-bis(diethylamino)butane-1,3-diol
SMILESCCN(CC)C(CO)C(C)(O)N(CC)CC
InChIInChI=1S/C12H28N2O2/c1-6-13(7-2)11(10-15)12(5,16)14(8-3)9-4/h11,15-16H,6-10H2,1-5H3
InChIKeyQKDJBMRBAHWPPR-UHFFFAOYSA-N
XLogP0.74
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,3-bis(diethylamino)butane-1,3-diol 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 2,3-bis(diethylamino)butane-1,3-diol?
The IUPAC name of 2,3-bis(diethylamino)butane-1,3-diol (CID 57109468) is 2,3-bis(diethylamino)butane-1,3-diol.
What is the SMILES notation for 2,3-bis(diethylamino)butane-1,3-diol?
The canonical SMILES for 2,3-bis(diethylamino)butane-1,3-diol is CCN(CC)C(CO)C(C)(O)N(CC)CC.
What is the InChIKey of 2,3-bis(diethylamino)butane-1,3-diol?
The InChIKey is QKDJBMRBAHWPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N2O2/c1-6-13(7-2)11(10-15)12(5,16)14(8-3)9-4/h11,15-16H,6-10H2,1-5H3.
What are the key properties of 2,3-bis(diethylamino)butane-1,3-diol?
2,3-bis(diethylamino)butane-1,3-diol has a molecular weight of 232.37 g/mol, XLogP of 0.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(diethylamino)butane-1,3-diol is sourced from PubChem (CID 57109468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).