1-[[(3E)-4,5-diamino-2-ethylhexa-3,5-dienyl]-methylamino]ethanol

C11H23N3O — CID 89003062

IUPAC1-[[(3E)-4,5-diamino-2-ethylhexa-3,5-dienyl]-methylamino]ethanol
SMILESC=C(N)/C(N)=C\C(CC)CN(C)C(C)O
InChIInChI=1S/C11H23N3O/c1-5-10(6-11(13)8(2)12)7-14(4)9(3)15/h6,9-10,15H,2,5,7,12-13H2,1,3-4H3/b11-6+
InChIKeyNOMGRYITAFYDNG-IZZDOVSWSA-N
MW213.32 g/mol
LogP0.60
Rot. Bonds6

About 1-[[(3E)-4,5-diamino-2-ethylhexa-3,5-dienyl]-methylamino]ethanol

1-[[(3E)-4,5-diamino-2-ethylhexa-3,5-dienyl]-methylamino]ethanol (PubChem CID 89003062) has the molecular formula C11H23N3O and a molecular weight of 213.32 g/mol. Its IUPAC name is 1-[[(3E)-4,5-diamino-2-ethylhexa-3,5-dienyl]-methylamino]ethanol.

Molecular Properties

Compound Name1-[[(3E)-4,5-diamino-2-ethylhexa-3,5-dienyl]-methylamino]ethanol
PubChem CID89003062
Molecular FormulaC11H23N3O
Molecular Weight213.32 g/mol
Exact Mass213.18
IUPAC Name1-[[(3E)-4,5-diamino-2-ethylhexa-3,5-dienyl]-methylamino]ethanol
SMILESC=C(N)/C(N)=C\C(CC)CN(C)C(C)O
InChIInChI=1S/C11H23N3O/c1-5-10(6-11(13)8(2)12)7-14(4)9(3)15/h6,9-10,15H,2,5,7,12-13H2,1,3-4H3/b11-6+
InChIKeyNOMGRYITAFYDNG-IZZDOVSWSA-N
XLogP0.60
TPSA75.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 50.60
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3E)-4,5-diamino-2-ethylhexa-3,5-dienyl]-methylamino]ethanol?
The IUPAC name of 1-[[(3E)-4,5-diamino-2-ethylhexa-3,5-dienyl]-methylamino]ethanol (CID 89003062) is 1-[[(3E)-4,5-diamino-2-ethylhexa-3,5-dienyl]-methylamino]ethanol.
What is the SMILES notation for 1-[[(3E)-4,5-diamino-2-ethylhexa-3,5-dienyl]-methylamino]ethanol?
The canonical SMILES for 1-[[(3E)-4,5-diamino-2-ethylhexa-3,5-dienyl]-methylamino]ethanol is C=C(N)/C(N)=C\C(CC)CN(C)C(C)O.
What is the InChIKey of 1-[[(3E)-4,5-diamino-2-ethylhexa-3,5-dienyl]-methylamino]ethanol?
The InChIKey is NOMGRYITAFYDNG-IZZDOVSWSA-N. The full InChI is InChI=1S/C11H23N3O/c1-5-10(6-11(13)8(2)12)7-14(4)9(3)15/h6,9-10,15H,2,5,7,12-13H2,1,3-4H3/b11-6+.
What are the key properties of 1-[[(3E)-4,5-diamino-2-ethylhexa-3,5-dienyl]-methylamino]ethanol?
1-[[(3E)-4,5-diamino-2-ethylhexa-3,5-dienyl]-methylamino]ethanol has a molecular weight of 213.32 g/mol, XLogP of 0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3E)-4,5-diamino-2-ethylhexa-3,5-dienyl]-methylamino]ethanol is sourced from PubChem (CID 89003062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).