1,3-diamino-1-prop-2-enoxypropan-2-ol

C6H14N2O2 — CID 174735155

IUPAC1,3-diamino-1-prop-2-enoxypropan-2-ol
SMILESC=CCOC(N)C(O)CN
InChIInChI=1S/C6H14N2O2/c1-2-3-10-6(8)5(9)4-7/h2,5-6,9H,1,3-4,7-8H2
InChIKeyRMTIYAAOAVDMDS-UHFFFAOYSA-N
MW146.19 g/mol
LogP-1.21
Rot. Bonds5

About 1,3-diamino-1-prop-2-enoxypropan-2-ol

1,3-diamino-1-prop-2-enoxypropan-2-ol (PubChem CID 174735155) has the molecular formula C6H14N2O2 and a molecular weight of 146.19 g/mol. Its IUPAC name is 1,3-diamino-1-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name1,3-diamino-1-prop-2-enoxypropan-2-ol
PubChem CID174735155
Molecular FormulaC6H14N2O2
Molecular Weight146.19 g/mol
Exact Mass146.11
IUPAC Name1,3-diamino-1-prop-2-enoxypropan-2-ol
SMILESC=CCOC(N)C(O)CN
InChIInChI=1S/C6H14N2O2/c1-2-3-10-6(8)5(9)4-7/h2,5-6,9H,1,3-4,7-8H2
InChIKeyRMTIYAAOAVDMDS-UHFFFAOYSA-N
XLogP-1.21
TPSA81.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 5-1.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,3-diamino-1-prop-2-enoxypropan-2-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-prop-2-enoxypropan-2-ol?
The IUPAC name of 1,3-diamino-1-prop-2-enoxypropan-2-ol (CID 174735155) is 1,3-diamino-1-prop-2-enoxypropan-2-ol.
What is the SMILES notation for 1,3-diamino-1-prop-2-enoxypropan-2-ol?
The canonical SMILES for 1,3-diamino-1-prop-2-enoxypropan-2-ol is C=CCOC(N)C(O)CN.
What is the InChIKey of 1,3-diamino-1-prop-2-enoxypropan-2-ol?
The InChIKey is RMTIYAAOAVDMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O2/c1-2-3-10-6(8)5(9)4-7/h2,5-6,9H,1,3-4,7-8H2.
What are the key properties of 1,3-diamino-1-prop-2-enoxypropan-2-ol?
1,3-diamino-1-prop-2-enoxypropan-2-ol has a molecular weight of 146.19 g/mol, XLogP of -1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 174735155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).