3-aminopropane-1,1-diol

C3H9NO2 — CID 5242570

IUPAC3-aminopropane-1,1-diol
SMILESNCCC(O)O
InChIInChI=1S/C3H9NO2/c4-2-1-3(5)6/h3,5-6H,1-2,4H2
InChIKeyVACJHIUSZPBOOF-UHFFFAOYSA-N
MW91.11 g/mol
LogP-1.35
Rot. Bonds2

About 3-aminopropane-1,1-diol

3-aminopropane-1,1-diol (PubChem CID 5242570) has the molecular formula C3H9NO2 and a molecular weight of 91.11 g/mol. Its IUPAC name is 3-aminopropane-1,1-diol.

Molecular Properties

Compound Name3-aminopropane-1,1-diol
PubChem CID5242570
Molecular FormulaC3H9NO2
Molecular Weight91.11 g/mol
Exact Mass91.06
IUPAC Name3-aminopropane-1,1-diol
SMILESNCCC(O)O
InChIInChI=1S/C3H9NO2/c4-2-1-3(5)6/h3,5-6H,1-2,4H2
InChIKeyVACJHIUSZPBOOF-UHFFFAOYSA-N
XLogP-1.35
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50091.11
LogP ≤ 5-1.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 3-aminopropane-1,1-diol?
The IUPAC name of 3-aminopropane-1,1-diol (CID 5242570) is 3-aminopropane-1,1-diol.
What is the SMILES notation for 3-aminopropane-1,1-diol?
The canonical SMILES for 3-aminopropane-1,1-diol is NCCC(O)O.
What is the InChIKey of 3-aminopropane-1,1-diol?
The InChIKey is VACJHIUSZPBOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO2/c4-2-1-3(5)6/h3,5-6H,1-2,4H2.
What are the key properties of 3-aminopropane-1,1-diol?
3-aminopropane-1,1-diol has a molecular weight of 91.11 g/mol, XLogP of -1.35, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropane-1,1-diol is sourced from PubChem (CID 5242570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).