(2E,4E)-4-amino-2-methyl-1-[2-(methylamino)ethylamino]hepta-2,4,6-trien-1-ol

C11H21N3O — CID 89398987

IUPAC(2E,4E)-4-amino-2-methyl-1-[2-(methylamino)ethylamino]hepta-2,4,6-trien-1-ol
SMILESC=C/C=C(N)\C=C(/C)C(O)NCCNC
InChIInChI=1S/C11H21N3O/c1-4-5-10(12)8-9(2)11(15)14-7-6-13-3/h4-5,8,11,13-15H,1,6-7,12H2,2-3H3/b9-8+,10-5+
InChIKeyAUDGIFBHBILWPZ-VZGHUFTCSA-N
MW211.31 g/mol
LogP0.09
Rot. Bonds7

About (2E,4E)-4-amino-2-methyl-1-[2-(methylamino)ethylamino]hepta-2,4,6-trien-1-ol

(2E,4E)-4-amino-2-methyl-1-[2-(methylamino)ethylamino]hepta-2,4,6-trien-1-ol (PubChem CID 89398987) has the molecular formula C11H21N3O and a molecular weight of 211.31 g/mol. Its IUPAC name is (2E,4E)-4-amino-2-methyl-1-[2-(methylamino)ethylamino]hepta-2,4,6-trien-1-ol.

Molecular Properties

Compound Name(2E,4E)-4-amino-2-methyl-1-[2-(methylamino)ethylamino]hepta-2,4,6-trien-1-ol
PubChem CID89398987
Molecular FormulaC11H21N3O
Molecular Weight211.31 g/mol
Exact Mass211.17
IUPAC Name(2E,4E)-4-amino-2-methyl-1-[2-(methylamino)ethylamino]hepta-2,4,6-trien-1-ol
SMILESC=C/C=C(N)\C=C(/C)C(O)NCCNC
InChIInChI=1S/C11H21N3O/c1-4-5-10(12)8-9(2)11(15)14-7-6-13-3/h4-5,8,11,13-15H,1,6-7,12H2,2-3H3/b9-8+,10-5+
InChIKeyAUDGIFBHBILWPZ-VZGHUFTCSA-N
XLogP0.09
TPSA70.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-4-amino-2-methyl-1-[2-(methylamino)ethylamino]hepta-2,4,6-trien-1-ol?
The IUPAC name of (2E,4E)-4-amino-2-methyl-1-[2-(methylamino)ethylamino]hepta-2,4,6-trien-1-ol (CID 89398987) is (2E,4E)-4-amino-2-methyl-1-[2-(methylamino)ethylamino]hepta-2,4,6-trien-1-ol.
What is the SMILES notation for (2E,4E)-4-amino-2-methyl-1-[2-(methylamino)ethylamino]hepta-2,4,6-trien-1-ol?
The canonical SMILES for (2E,4E)-4-amino-2-methyl-1-[2-(methylamino)ethylamino]hepta-2,4,6-trien-1-ol is C=C/C=C(N)\C=C(/C)C(O)NCCNC.
What is the InChIKey of (2E,4E)-4-amino-2-methyl-1-[2-(methylamino)ethylamino]hepta-2,4,6-trien-1-ol?
The InChIKey is AUDGIFBHBILWPZ-VZGHUFTCSA-N. The full InChI is InChI=1S/C11H21N3O/c1-4-5-10(12)8-9(2)11(15)14-7-6-13-3/h4-5,8,11,13-15H,1,6-7,12H2,2-3H3/b9-8+,10-5+.
What are the key properties of (2E,4E)-4-amino-2-methyl-1-[2-(methylamino)ethylamino]hepta-2,4,6-trien-1-ol?
(2E,4E)-4-amino-2-methyl-1-[2-(methylamino)ethylamino]hepta-2,4,6-trien-1-ol has a molecular weight of 211.31 g/mol, XLogP of 0.09, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-4-amino-2-methyl-1-[2-(methylamino)ethylamino]hepta-2,4,6-trien-1-ol is sourced from PubChem (CID 89398987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).