4-aminobutane-1,2-diol

C8H22N2O4 — CID 170887764

IUPAC4-aminobutane-1,2-diol
SMILESNCCC(O)CO.NCCC(O)CO
InChIInChI=1S/2C4H11NO2/c2*5-2-1-4(7)3-6/h2*4,6-7H,1-3,5H2
InChIKeyLCLNWLPNHNYAPJ-UHFFFAOYSA-N
MW210.27 g/mol
LogP-2.62
Rot. Bonds6

About 4-aminobutane-1,2-diol

4-aminobutane-1,2-diol (PubChem CID 170887764) has the molecular formula C8H22N2O4 and a molecular weight of 210.27 g/mol. Its IUPAC name is 4-aminobutane-1,2-diol.

Molecular Properties

Compound Name4-aminobutane-1,2-diol
PubChem CID170887764
Molecular FormulaC8H22N2O4
Molecular Weight210.27 g/mol
Exact Mass210.16
IUPAC Name4-aminobutane-1,2-diol
SMILESNCCC(O)CO.NCCC(O)CO
InChIInChI=1S/2C4H11NO2/c2*5-2-1-4(7)3-6/h2*4,6-7H,1-3,5H2
InChIKeyLCLNWLPNHNYAPJ-UHFFFAOYSA-N
XLogP-2.62
TPSA132.96 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500210.27
LogP ≤ 5-2.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-aminobutane-1,2-diol?
The IUPAC name of 4-aminobutane-1,2-diol (CID 170887764) is 4-aminobutane-1,2-diol.
What is the SMILES notation for 4-aminobutane-1,2-diol?
The canonical SMILES for 4-aminobutane-1,2-diol is NCCC(O)CO.NCCC(O)CO.
What is the InChIKey of 4-aminobutane-1,2-diol?
The InChIKey is LCLNWLPNHNYAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H11NO2/c2*5-2-1-4(7)3-6/h2*4,6-7H,1-3,5H2.
What are the key properties of 4-aminobutane-1,2-diol?
4-aminobutane-1,2-diol has a molecular weight of 210.27 g/mol, XLogP of -2.62, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobutane-1,2-diol is sourced from PubChem (CID 170887764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).