3-[2-(2-aminoethylamino)ethylamino]-1-[bis(prop-2-enyl)amino]propan-1-ol

C13H28N4O — CID 57223069

IUPAC3-[2-(2-aminoethylamino)ethylamino]-1-[bis(prop-2-enyl)amino]propan-1-ol
SMILESC=CCN(CC=C)C(O)CCNCCNCCN
InChIInChI=1S/C13H28N4O/c1-3-11-17(12-4-2)13(18)5-7-15-9-10-16-8-6-14/h3-4,13,15-16,18H,1-2,5-12,14H2
InChIKeyNGERQTKTNFWSDI-UHFFFAOYSA-N
MW256.39 g/mol
LogP-0.49
Rot. Bonds13

About 3-[2-(2-aminoethylamino)ethylamino]-1-[bis(prop-2-enyl)amino]propan-1-ol

3-[2-(2-aminoethylamino)ethylamino]-1-[bis(prop-2-enyl)amino]propan-1-ol (PubChem CID 57223069) has the molecular formula C13H28N4O and a molecular weight of 256.39 g/mol. Its IUPAC name is 3-[2-(2-aminoethylamino)ethylamino]-1-[bis(prop-2-enyl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[2-(2-aminoethylamino)ethylamino]-1-[bis(prop-2-enyl)amino]propan-1-ol
PubChem CID57223069
Molecular FormulaC13H28N4O
Molecular Weight256.39 g/mol
Exact Mass256.23
IUPAC Name3-[2-(2-aminoethylamino)ethylamino]-1-[bis(prop-2-enyl)amino]propan-1-ol
SMILESC=CCN(CC=C)C(O)CCNCCNCCN
InChIInChI=1S/C13H28N4O/c1-3-11-17(12-4-2)13(18)5-7-15-9-10-16-8-6-14/h3-4,13,15-16,18H,1-2,5-12,14H2
InChIKeyNGERQTKTNFWSDI-UHFFFAOYSA-N
XLogP-0.49
TPSA73.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 5-0.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-[2-(2-aminoethylamino)ethylamino]-1-[bis(prop-2-enyl)amino]propan-1-ol?
The IUPAC name of 3-[2-(2-aminoethylamino)ethylamino]-1-[bis(prop-2-enyl)amino]propan-1-ol (CID 57223069) is 3-[2-(2-aminoethylamino)ethylamino]-1-[bis(prop-2-enyl)amino]propan-1-ol.
What is the SMILES notation for 3-[2-(2-aminoethylamino)ethylamino]-1-[bis(prop-2-enyl)amino]propan-1-ol?
The canonical SMILES for 3-[2-(2-aminoethylamino)ethylamino]-1-[bis(prop-2-enyl)amino]propan-1-ol is C=CCN(CC=C)C(O)CCNCCNCCN.
What is the InChIKey of 3-[2-(2-aminoethylamino)ethylamino]-1-[bis(prop-2-enyl)amino]propan-1-ol?
The InChIKey is NGERQTKTNFWSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O/c1-3-11-17(12-4-2)13(18)5-7-15-9-10-16-8-6-14/h3-4,13,15-16,18H,1-2,5-12,14H2.
What are the key properties of 3-[2-(2-aminoethylamino)ethylamino]-1-[bis(prop-2-enyl)amino]propan-1-ol?
3-[2-(2-aminoethylamino)ethylamino]-1-[bis(prop-2-enyl)amino]propan-1-ol has a molecular weight of 256.39 g/mol, XLogP of -0.49, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminoethylamino)ethylamino]-1-[bis(prop-2-enyl)amino]propan-1-ol is sourced from PubChem (CID 57223069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).