2-aminopentane-1,2,3-triol

C5H13NO3 — CID 118484308

IUPAC2-aminopentane-1,2,3-triol
SMILESCCC(O)C(N)(O)CO
InChIInChI=1S/C5H13NO3/c1-2-4(8)5(6,9)3-7/h4,7-9H,2-3,6H2,1H3
InChIKeyXICOIMZVQZAWMS-UHFFFAOYSA-N
MW135.16 g/mol
LogP-1.60
Rot. Bonds3

About 2-aminopentane-1,2,3-triol

2-aminopentane-1,2,3-triol (PubChem CID 118484308) has the molecular formula C5H13NO3 and a molecular weight of 135.16 g/mol. Its IUPAC name is 2-aminopentane-1,2,3-triol.

Molecular Properties

Compound Name2-aminopentane-1,2,3-triol
PubChem CID118484308
Molecular FormulaC5H13NO3
Molecular Weight135.16 g/mol
Exact Mass135.09
IUPAC Name2-aminopentane-1,2,3-triol
SMILESCCC(O)C(N)(O)CO
InChIInChI=1S/C5H13NO3/c1-2-4(8)5(6,9)3-7/h4,7-9H,2-3,6H2,1H3
InChIKeyXICOIMZVQZAWMS-UHFFFAOYSA-N
XLogP-1.60
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.16
LogP ≤ 5-1.60
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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Related Compounds

2,2-bis(hydroxymethyl)pentane-1,3-diol
CID 23108303
2-(aminomethyl)-2-(hydroxymethyl)pentane-1,3-diol
CID 54221032
4-amino-4-(1-hydroxypropyl)octane-3,6-diol
CID 140506269
4-amino-4-(1-hydroxyethyl)heptane-2,5-diol
CID 87770999
4-amino-4-(1-hydroxypropyl)-5-methyloctane-3,6-diol
CID 140506267
2-amino-2-(hydroxymethyl)propane-1,3-diol;azane;1-iodoethanol
CID 87720524
3,4,4,6,6,7-hexahydroxynonan-5-one
CID 155126686
3-aminohexane-2,3-diol
CID 87595978
1-amino-2-ethylpropane-1,2,3-triol
CID 118051862
3-ethyl-2,2-dimethylhexane-3,4-diol
CID 174496301
2-butyl-2-methylpentane-1,3-diol
CID 14742514
2-ethyl-3-hydroxy-2-(hydroxymethyl)pentanoic acid
CID 57219693

Frequently Asked Questions

What is the IUPAC name of 2-aminopentane-1,2,3-triol?
The IUPAC name of 2-aminopentane-1,2,3-triol (CID 118484308) is 2-aminopentane-1,2,3-triol.
What is the SMILES notation for 2-aminopentane-1,2,3-triol?
The canonical SMILES for 2-aminopentane-1,2,3-triol is CCC(O)C(N)(O)CO.
What is the InChIKey of 2-aminopentane-1,2,3-triol?
The InChIKey is XICOIMZVQZAWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO3/c1-2-4(8)5(6,9)3-7/h4,7-9H,2-3,6H2,1H3.
What are the key properties of 2-aminopentane-1,2,3-triol?
2-aminopentane-1,2,3-triol has a molecular weight of 135.16 g/mol, XLogP of -1.60, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopentane-1,2,3-triol is sourced from PubChem (CID 118484308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).