1-aminopropane-1,1,3-triol

C3H9NO3 — CID 54460463

IUPAC1-aminopropane-1,1,3-triol
SMILESNC(O)(O)CCO
InChIInChI=1S/C3H9NO3/c4-3(6,7)1-2-5/h5-7H,1-2,4H2
InChIKeyXBGPFNMCPXMIBZ-UHFFFAOYSA-N
MW107.11 g/mol
LogP-2.03
Rot. Bonds2

About 1-aminopropane-1,1,3-triol

1-aminopropane-1,1,3-triol (PubChem CID 54460463) has the molecular formula C3H9NO3 and a molecular weight of 107.11 g/mol. Its IUPAC name is 1-aminopropane-1,1,3-triol.

Molecular Properties

Compound Name1-aminopropane-1,1,3-triol
PubChem CID54460463
Molecular FormulaC3H9NO3
Molecular Weight107.11 g/mol
Exact Mass107.06
IUPAC Name1-aminopropane-1,1,3-triol
SMILESNC(O)(O)CCO
InChIInChI=1S/C3H9NO3/c4-3(6,7)1-2-5/h5-7H,1-2,4H2
InChIKeyXBGPFNMCPXMIBZ-UHFFFAOYSA-N
XLogP-2.03
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.11
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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Related Compounds

3,4-diamino-3-methylbutan-1-ol
CID 150597042
3-amino-3-chloropentane-1,5-diol
CID 88510587
3-amino-3-methylbutan-1-ol
CID 641000
1-amino-3-chloropropane-1,1-diol;hydrochloride
CID 175581235
3-(2-hydroxyethyl)pentane-1,3,5-triol;phosphane
CID 146422002
3-aminoheptane-1,3-diol
CID 154296556
(3S)-3-amino-5-methylhexane-1,3-diol
CID 130357952
3-amino-3-(chloromethyl)pentane-1,5-diol
CID 56976862
3-ethenylpent-4-ene-1,3-diol
CID 57295100
2,2-diamino-4-hydroxybutanoic acid
CID 21257162
3,4-diamino-3-(2-hydroxyethyl)-4-methylhexane-1,6-diol
CID 54177072
4-amino-4,4-dihydroxybutanamide
CID 174849803

Frequently Asked Questions

What is the IUPAC name of 1-aminopropane-1,1,3-triol?
The IUPAC name of 1-aminopropane-1,1,3-triol (CID 54460463) is 1-aminopropane-1,1,3-triol.
What is the SMILES notation for 1-aminopropane-1,1,3-triol?
The canonical SMILES for 1-aminopropane-1,1,3-triol is NC(O)(O)CCO.
What is the InChIKey of 1-aminopropane-1,1,3-triol?
The InChIKey is XBGPFNMCPXMIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO3/c4-3(6,7)1-2-5/h5-7H,1-2,4H2.
What are the key properties of 1-aminopropane-1,1,3-triol?
1-aminopropane-1,1,3-triol has a molecular weight of 107.11 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 1-aminopropane-1,1,3-triol is sourced from PubChem (CID 54460463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).