2,3-diaminobutane-1,3-diol

C4H12N2O2 — CID 57089620

IUPAC2,3-diaminobutane-1,3-diol
SMILESCC(N)(O)C(N)CO
InChIInChI=1S/C4H12N2O2/c1-4(6,8)3(5)2-7/h3,7-8H,2,5-6H2,1H3
InChIKeyIZNWKCPFEVDJQB-UHFFFAOYSA-N
MW120.15 g/mol
LogP-2.03
Rot. Bonds2

About 2,3-diaminobutane-1,3-diol

2,3-diaminobutane-1,3-diol (PubChem CID 57089620) has the molecular formula C4H12N2O2 and a molecular weight of 120.15 g/mol. Its IUPAC name is 2,3-diaminobutane-1,3-diol.

Molecular Properties

Compound Name2,3-diaminobutane-1,3-diol
PubChem CID57089620
Molecular FormulaC4H12N2O2
Molecular Weight120.15 g/mol
Exact Mass120.09
IUPAC Name2,3-diaminobutane-1,3-diol
SMILESCC(N)(O)C(N)CO
InChIInChI=1S/C4H12N2O2/c1-4(6,8)3(5)2-7/h3,7-8H,2,5-6H2,1H3
InChIKeyIZNWKCPFEVDJQB-UHFFFAOYSA-N
XLogP-2.03
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 5-2.03
H-Bond Donors ≤ 54
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 2,3-diaminobutane-1,3-diol?
The IUPAC name of 2,3-diaminobutane-1,3-diol (CID 57089620) is 2,3-diaminobutane-1,3-diol.
What is the SMILES notation for 2,3-diaminobutane-1,3-diol?
The canonical SMILES for 2,3-diaminobutane-1,3-diol is CC(N)(O)C(N)CO.
What is the InChIKey of 2,3-diaminobutane-1,3-diol?
The InChIKey is IZNWKCPFEVDJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12N2O2/c1-4(6,8)3(5)2-7/h3,7-8H,2,5-6H2,1H3.
What are the key properties of 2,3-diaminobutane-1,3-diol?
2,3-diaminobutane-1,3-diol has a molecular weight of 120.15 g/mol, XLogP of -2.03, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diaminobutane-1,3-diol is sourced from PubChem (CID 57089620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).