2-[[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]-(2-hydroxyethyl)amino]ethanol

C11H20N2O2 — CID 89073989

IUPAC2-[[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]-(2-hydroxyethyl)amino]ethanol
SMILESC=C/C(N)=C\C=C(/C)N(CCO)CCO
InChIInChI=1S/C11H20N2O2/c1-3-11(12)5-4-10(2)13(6-8-14)7-9-15/h3-5,14-15H,1,6-9,12H2,2H3/b10-4+,11-5+
InChIKeyHDBPJMBBMUVCPC-ZVSIBQGLSA-N
MW212.29 g/mol
LogP0.21
Rot. Bonds7

About 2-[[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]-(2-hydroxyethyl)amino]ethanol

2-[[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]-(2-hydroxyethyl)amino]ethanol (PubChem CID 89073989) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-[[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]-(2-hydroxyethyl)amino]ethanol
PubChem CID89073989
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name2-[[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]-(2-hydroxyethyl)amino]ethanol
SMILESC=C/C(N)=C\C=C(/C)N(CCO)CCO
InChIInChI=1S/C11H20N2O2/c1-3-11(12)5-4-10(2)13(6-8-14)7-9-15/h3-5,14-15H,1,6-9,12H2,2H3/b10-4+,11-5+
InChIKeyHDBPJMBBMUVCPC-ZVSIBQGLSA-N
XLogP0.21
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]-(2-hydroxyethyl)amino]ethanol (CID 89073989) is 2-[[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]-(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-[[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]-(2-hydroxyethyl)amino]ethanol is C=C/C(N)=C\C=C(/C)N(CCO)CCO.
What is the InChIKey of 2-[[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]-(2-hydroxyethyl)amino]ethanol?
The InChIKey is HDBPJMBBMUVCPC-ZVSIBQGLSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-3-11(12)5-4-10(2)13(6-8-14)7-9-15/h3-5,14-15H,1,6-9,12H2,2H3/b10-4+,11-5+.
What are the key properties of 2-[[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]-(2-hydroxyethyl)amino]ethanol?
2-[[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]-(2-hydroxyethyl)amino]ethanol has a molecular weight of 212.29 g/mol, XLogP of 0.21, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 89073989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).