1,4-bis(diethylamino)butane-1,3-diol

C12H28N2O2 — CID 91528509

IUPAC1,4-bis(diethylamino)butane-1,3-diol
SMILESCCN(CC)CC(O)CC(O)N(CC)CC
InChIInChI=1S/C12H28N2O2/c1-5-13(6-2)10-11(15)9-12(16)14(7-3)8-4/h11-12,15-16H,5-10H2,1-4H3
InChIKeyFVTVXBGHYZPWAJ-UHFFFAOYSA-N
MW232.37 g/mol
LogP0.74
Rot. Bonds9

About 1,4-bis(diethylamino)butane-1,3-diol

1,4-bis(diethylamino)butane-1,3-diol (PubChem CID 91528509) has the molecular formula C12H28N2O2 and a molecular weight of 232.37 g/mol. Its IUPAC name is 1,4-bis(diethylamino)butane-1,3-diol.

Molecular Properties

Compound Name1,4-bis(diethylamino)butane-1,3-diol
PubChem CID91528509
Molecular FormulaC12H28N2O2
Molecular Weight232.37 g/mol
Exact Mass232.22
IUPAC Name1,4-bis(diethylamino)butane-1,3-diol
SMILESCCN(CC)CC(O)CC(O)N(CC)CC
InChIInChI=1S/C12H28N2O2/c1-5-13(6-2)10-11(15)9-12(16)14(7-3)8-4/h11-12,15-16H,5-10H2,1-4H3
InChIKeyFVTVXBGHYZPWAJ-UHFFFAOYSA-N
XLogP0.74
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(diethylamino)butane-1,3-diol?
The IUPAC name of 1,4-bis(diethylamino)butane-1,3-diol (CID 91528509) is 1,4-bis(diethylamino)butane-1,3-diol.
What is the SMILES notation for 1,4-bis(diethylamino)butane-1,3-diol?
The canonical SMILES for 1,4-bis(diethylamino)butane-1,3-diol is CCN(CC)CC(O)CC(O)N(CC)CC.
What is the InChIKey of 1,4-bis(diethylamino)butane-1,3-diol?
The InChIKey is FVTVXBGHYZPWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N2O2/c1-5-13(6-2)10-11(15)9-12(16)14(7-3)8-4/h11-12,15-16H,5-10H2,1-4H3.
What are the key properties of 1,4-bis(diethylamino)butane-1,3-diol?
1,4-bis(diethylamino)butane-1,3-diol has a molecular weight of 232.37 g/mol, XLogP of 0.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(diethylamino)butane-1,3-diol is sourced from PubChem (CID 91528509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).