(3E,5E)-6-[2-[ethyl(methyl)amino]ethylamino]hepta-1,3,5-trien-3-ol

C12H22N2O — CID 143505469

IUPAC(3E,5E)-6-[2-[ethyl(methyl)amino]ethylamino]hepta-1,3,5-trien-3-ol
SMILESC=C/C(O)=C\C=C(/C)NCCN(C)CC
InChIInChI=1S/C12H22N2O/c1-5-12(15)8-7-11(3)13-9-10-14(4)6-2/h5,7-8,13,15H,1,6,9-10H2,2-4H3/b11-7+,12-8+
InChIKeyDPTDQIHQSYDVJR-MKICQXMISA-N
MW210.32 g/mol
LogP2.06
Rot. Bonds7

About (3E,5E)-6-[2-[ethyl(methyl)amino]ethylamino]hepta-1,3,5-trien-3-ol

(3E,5E)-6-[2-[ethyl(methyl)amino]ethylamino]hepta-1,3,5-trien-3-ol (PubChem CID 143505469) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is (3E,5E)-6-[2-[ethyl(methyl)amino]ethylamino]hepta-1,3,5-trien-3-ol.

Molecular Properties

Compound Name(3E,5E)-6-[2-[ethyl(methyl)amino]ethylamino]hepta-1,3,5-trien-3-ol
PubChem CID143505469
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name(3E,5E)-6-[2-[ethyl(methyl)amino]ethylamino]hepta-1,3,5-trien-3-ol
SMILESC=C/C(O)=C\C=C(/C)NCCN(C)CC
InChIInChI=1S/C12H22N2O/c1-5-12(15)8-7-11(3)13-9-10-14(4)6-2/h5,7-8,13,15H,1,6,9-10H2,2-4H3/b11-7+,12-8+
InChIKeyDPTDQIHQSYDVJR-MKICQXMISA-N
XLogP2.06
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (3E,5E)-6-[2-[ethyl(methyl)amino]ethylamino]hepta-1,3,5-trien-3-ol?
The IUPAC name of (3E,5E)-6-[2-[ethyl(methyl)amino]ethylamino]hepta-1,3,5-trien-3-ol (CID 143505469) is (3E,5E)-6-[2-[ethyl(methyl)amino]ethylamino]hepta-1,3,5-trien-3-ol.
What is the SMILES notation for (3E,5E)-6-[2-[ethyl(methyl)amino]ethylamino]hepta-1,3,5-trien-3-ol?
The canonical SMILES for (3E,5E)-6-[2-[ethyl(methyl)amino]ethylamino]hepta-1,3,5-trien-3-ol is C=C/C(O)=C\C=C(/C)NCCN(C)CC.
What is the InChIKey of (3E,5E)-6-[2-[ethyl(methyl)amino]ethylamino]hepta-1,3,5-trien-3-ol?
The InChIKey is DPTDQIHQSYDVJR-MKICQXMISA-N. The full InChI is InChI=1S/C12H22N2O/c1-5-12(15)8-7-11(3)13-9-10-14(4)6-2/h5,7-8,13,15H,1,6,9-10H2,2-4H3/b11-7+,12-8+.
What are the key properties of (3E,5E)-6-[2-[ethyl(methyl)amino]ethylamino]hepta-1,3,5-trien-3-ol?
(3E,5E)-6-[2-[ethyl(methyl)amino]ethylamino]hepta-1,3,5-trien-3-ol has a molecular weight of 210.32 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-[2-[ethyl(methyl)amino]ethylamino]hepta-1,3,5-trien-3-ol is sourced from PubChem (CID 143505469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).