2-[[(3E,5E)-7-amino-6-methoxyhepta-1,3,5-trien-3-yl]amino]ethanol

C10H18N2O2 — CID 90131568

IUPAC2-[[(3E,5E)-7-amino-6-methoxyhepta-1,3,5-trien-3-yl]amino]ethanol
SMILESC=C/C(=C\C=C(/CN)OC)NCCO
InChIInChI=1S/C10H18N2O2/c1-3-9(12-6-7-13)4-5-10(8-11)14-2/h3-5,12-13H,1,6-8,11H2,2H3/b9-4+,10-5+
InChIKeyCCJHYIQGDUWKDW-LUZURFALSA-N
MW198.27 g/mol
LogP0.13
Rot. Bonds7

About 2-[[(3E,5E)-7-amino-6-methoxyhepta-1,3,5-trien-3-yl]amino]ethanol

2-[[(3E,5E)-7-amino-6-methoxyhepta-1,3,5-trien-3-yl]amino]ethanol (PubChem CID 90131568) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 2-[[(3E,5E)-7-amino-6-methoxyhepta-1,3,5-trien-3-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[(3E,5E)-7-amino-6-methoxyhepta-1,3,5-trien-3-yl]amino]ethanol
PubChem CID90131568
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name2-[[(3E,5E)-7-amino-6-methoxyhepta-1,3,5-trien-3-yl]amino]ethanol
SMILESC=C/C(=C\C=C(/CN)OC)NCCO
InChIInChI=1S/C10H18N2O2/c1-3-9(12-6-7-13)4-5-10(8-11)14-2/h3-5,12-13H,1,6-8,11H2,2H3/b9-4+,10-5+
InChIKeyCCJHYIQGDUWKDW-LUZURFALSA-N
XLogP0.13
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3E,5E)-7-amino-6-methoxyhepta-1,3,5-trien-3-yl]amino]ethanol?
The IUPAC name of 2-[[(3E,5E)-7-amino-6-methoxyhepta-1,3,5-trien-3-yl]amino]ethanol (CID 90131568) is 2-[[(3E,5E)-7-amino-6-methoxyhepta-1,3,5-trien-3-yl]amino]ethanol.
What is the SMILES notation for 2-[[(3E,5E)-7-amino-6-methoxyhepta-1,3,5-trien-3-yl]amino]ethanol?
The canonical SMILES for 2-[[(3E,5E)-7-amino-6-methoxyhepta-1,3,5-trien-3-yl]amino]ethanol is C=C/C(=C\C=C(/CN)OC)NCCO.
What is the InChIKey of 2-[[(3E,5E)-7-amino-6-methoxyhepta-1,3,5-trien-3-yl]amino]ethanol?
The InChIKey is CCJHYIQGDUWKDW-LUZURFALSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-3-9(12-6-7-13)4-5-10(8-11)14-2/h3-5,12-13H,1,6-8,11H2,2H3/b9-4+,10-5+.
What are the key properties of 2-[[(3E,5E)-7-amino-6-methoxyhepta-1,3,5-trien-3-yl]amino]ethanol?
2-[[(3E,5E)-7-amino-6-methoxyhepta-1,3,5-trien-3-yl]amino]ethanol has a molecular weight of 198.27 g/mol, XLogP of 0.13, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3E,5E)-7-amino-6-methoxyhepta-1,3,5-trien-3-yl]amino]ethanol is sourced from PubChem (CID 90131568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).