1-[bis(prop-2-enyl)amino]propane-1,2-diol

C9H17NO2 — CID 87394957

IUPAC1-[bis(prop-2-enyl)amino]propane-1,2-diol
SMILESC=CCN(CC=C)C(O)C(C)O
InChIInChI=1S/C9H17NO2/c1-4-6-10(7-5-2)9(12)8(3)11/h4-5,8-9,11-12H,1-2,6-7H2,3H3
InChIKeyXIGDFXQLGYOQTA-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.36
Rot. Bonds6

About 1-[bis(prop-2-enyl)amino]propane-1,2-diol

1-[bis(prop-2-enyl)amino]propane-1,2-diol (PubChem CID 87394957) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 1-[bis(prop-2-enyl)amino]propane-1,2-diol.

Molecular Properties

Compound Name1-[bis(prop-2-enyl)amino]propane-1,2-diol
PubChem CID87394957
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name1-[bis(prop-2-enyl)amino]propane-1,2-diol
SMILESC=CCN(CC=C)C(O)C(C)O
InChIInChI=1S/C9H17NO2/c1-4-6-10(7-5-2)9(12)8(3)11/h4-5,8-9,11-12H,1-2,6-7H2,3H3
InChIKeyXIGDFXQLGYOQTA-UHFFFAOYSA-N
XLogP0.36
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(prop-2-enyl)amino]propane-1,2-diol?
The IUPAC name of 1-[bis(prop-2-enyl)amino]propane-1,2-diol (CID 87394957) is 1-[bis(prop-2-enyl)amino]propane-1,2-diol.
What is the SMILES notation for 1-[bis(prop-2-enyl)amino]propane-1,2-diol?
The canonical SMILES for 1-[bis(prop-2-enyl)amino]propane-1,2-diol is C=CCN(CC=C)C(O)C(C)O.
What is the InChIKey of 1-[bis(prop-2-enyl)amino]propane-1,2-diol?
The InChIKey is XIGDFXQLGYOQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-6-10(7-5-2)9(12)8(3)11/h4-5,8-9,11-12H,1-2,6-7H2,3H3.
What are the key properties of 1-[bis(prop-2-enyl)amino]propane-1,2-diol?
1-[bis(prop-2-enyl)amino]propane-1,2-diol has a molecular weight of 171.24 g/mol, XLogP of 0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(prop-2-enyl)amino]propane-1,2-diol is sourced from PubChem (CID 87394957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).