4-aminobutane-1,2,2-triol

C4H11NO3 — CID 90003311

IUPAC4-aminobutane-1,2,2-triol
SMILESNCCC(O)(O)CO
InChIInChI=1S/C4H11NO3/c5-2-1-4(7,8)3-6/h6-8H,1-3,5H2
InChIKeyKZDYYQSIJRWEED-UHFFFAOYSA-N
MW121.14 g/mol
LogP-1.99
Rot. Bonds3

About 4-aminobutane-1,2,2-triol

4-aminobutane-1,2,2-triol (PubChem CID 90003311) has the molecular formula C4H11NO3 and a molecular weight of 121.14 g/mol. Its IUPAC name is 4-aminobutane-1,2,2-triol.

Molecular Properties

Compound Name4-aminobutane-1,2,2-triol
PubChem CID90003311
Molecular FormulaC4H11NO3
Molecular Weight121.14 g/mol
Exact Mass121.07
IUPAC Name4-aminobutane-1,2,2-triol
SMILESNCCC(O)(O)CO
InChIInChI=1S/C4H11NO3/c5-2-1-4(7,8)3-6/h6-8H,1-3,5H2
InChIKeyKZDYYQSIJRWEED-UHFFFAOYSA-N
XLogP-1.99
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 5-1.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-aminobutane-1,2,2-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-2,2-dimethylbutan-1-ol
CID 55253832
2-(2-aminoethyl)pentane-1,2-diol
CID 88986362
1,5-diamino-3-methylpentan-3-ol
CID 55289745
4-amino-2-ethyl-2-methylbutan-1-ol
CID 105427654
(4-amino-2-hydroxybutan-2-yl)-dihydroxy-(hydroxymethyl)phosphanium
CID 88944301
2-amino-2-(hydroxymethyl)propane-1,3-diol;ethane-1,2-diamine
CID 22118202
2-aminoethanol;2,2-bis(hydroxymethyl)propane-1,3-diol
CID 174799248
1-amino-3-methylpentan-3-ol
CID 54320456
1,4-diamino-2-methylbutan-2-ol;dihydrochloride
CID 88739570
4-amino-1,1,1-trifluoro-2-methylbutan-2-ol
CID 79006473
2-aminoethanol
CID 159229127
2-(15N)azanylethanol
CID 10329242

Frequently Asked Questions

What is the IUPAC name of 4-aminobutane-1,2,2-triol?
The IUPAC name of 4-aminobutane-1,2,2-triol (CID 90003311) is 4-aminobutane-1,2,2-triol.
What is the SMILES notation for 4-aminobutane-1,2,2-triol?
The canonical SMILES for 4-aminobutane-1,2,2-triol is NCCC(O)(O)CO.
What is the InChIKey of 4-aminobutane-1,2,2-triol?
The InChIKey is KZDYYQSIJRWEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO3/c5-2-1-4(7,8)3-6/h6-8H,1-3,5H2.
What are the key properties of 4-aminobutane-1,2,2-triol?
4-aminobutane-1,2,2-triol has a molecular weight of 121.14 g/mol, XLogP of -1.99, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobutane-1,2,2-triol is sourced from PubChem (CID 90003311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).