3,4-diaminobutane-1,1,1-triol

C4H12N2O3 — CID 54181770

IUPAC3,4-diaminobutane-1,1,1-triol
SMILESNCC(N)CC(O)(O)O
InChIInChI=1S/C4H12N2O3/c5-2-3(6)1-4(7,8)9/h3,7-9H,1-2,5-6H2
InChIKeyPCHVGPUCSNSGNL-UHFFFAOYSA-N
MW136.15 g/mol
LogP-2.71
Rot. Bonds3

About 3,4-diaminobutane-1,1,1-triol

3,4-diaminobutane-1,1,1-triol (PubChem CID 54181770) has the molecular formula C4H12N2O3 and a molecular weight of 136.15 g/mol. Its IUPAC name is 3,4-diaminobutane-1,1,1-triol.

Molecular Properties

Compound Name3,4-diaminobutane-1,1,1-triol
PubChem CID54181770
Molecular FormulaC4H12N2O3
Molecular Weight136.15 g/mol
Exact Mass136.08
IUPAC Name3,4-diaminobutane-1,1,1-triol
SMILESNCC(N)CC(O)(O)O
InChIInChI=1S/C4H12N2O3/c5-2-3(6)1-4(7,8)9/h3,7-9H,1-2,5-6H2
InChIKeyPCHVGPUCSNSGNL-UHFFFAOYSA-N
XLogP-2.71
TPSA112.73 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 5-2.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 3,4-diaminobutane-1,1,1-triol?
The IUPAC name of 3,4-diaminobutane-1,1,1-triol (CID 54181770) is 3,4-diaminobutane-1,1,1-triol.
What is the SMILES notation for 3,4-diaminobutane-1,1,1-triol?
The canonical SMILES for 3,4-diaminobutane-1,1,1-triol is NCC(N)CC(O)(O)O.
What is the InChIKey of 3,4-diaminobutane-1,1,1-triol?
The InChIKey is PCHVGPUCSNSGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12N2O3/c5-2-3(6)1-4(7,8)9/h3,7-9H,1-2,5-6H2.
What are the key properties of 3,4-diaminobutane-1,1,1-triol?
3,4-diaminobutane-1,1,1-triol has a molecular weight of 136.15 g/mol, XLogP of -2.71, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diaminobutane-1,1,1-triol is sourced from PubChem (CID 54181770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).