(E)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]imino-N,2-dimethylbut-1-en-1-amine

C13H20N2 — CID 129215300

IUPAC(E)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]imino-N,2-dimethylbut-1-en-1-amine
SMILESC=C/C=C\C=C(C)\N=C\C/C(C)=C/NC
InChIInChI=1S/C13H20N2/c1-5-6-7-8-13(3)15-10-9-12(2)11-14-4/h5-8,10-11,14H,1,9H2,2-4H3/b7-6-,12-11+,13-8+,15-10+
InChIKeyQLDWBCJVWGOIJO-ZLWFSMSASA-N
MW204.32 g/mol
LogP3.22
Rot. Bonds6

About (E)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]imino-N,2-dimethylbut-1-en-1-amine

(E)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]imino-N,2-dimethylbut-1-en-1-amine (PubChem CID 129215300) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is (E)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]imino-N,2-dimethylbut-1-en-1-amine.

Molecular Properties

Compound Name(E)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]imino-N,2-dimethylbut-1-en-1-amine
PubChem CID129215300
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name(E)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]imino-N,2-dimethylbut-1-en-1-amine
SMILESC=C/C=C\C=C(C)\N=C\C/C(C)=C/NC
InChIInChI=1S/C13H20N2/c1-5-6-7-8-13(3)15-10-9-12(2)11-14-4/h5-8,10-11,14H,1,9H2,2-4H3/b7-6-,12-11+,13-8+,15-10+
InChIKeyQLDWBCJVWGOIJO-ZLWFSMSASA-N
XLogP3.22
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]imino-N,2-dimethylbut-1-en-1-amine?
The IUPAC name of (E)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]imino-N,2-dimethylbut-1-en-1-amine (CID 129215300) is (E)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]imino-N,2-dimethylbut-1-en-1-amine.
What is the SMILES notation for (E)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]imino-N,2-dimethylbut-1-en-1-amine?
The canonical SMILES for (E)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]imino-N,2-dimethylbut-1-en-1-amine is C=C/C=C\C=C(C)\N=C\C/C(C)=C/NC.
What is the InChIKey of (E)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]imino-N,2-dimethylbut-1-en-1-amine?
The InChIKey is QLDWBCJVWGOIJO-ZLWFSMSASA-N. The full InChI is InChI=1S/C13H20N2/c1-5-6-7-8-13(3)15-10-9-12(2)11-14-4/h5-8,10-11,14H,1,9H2,2-4H3/b7-6-,12-11+,13-8+,15-10+.
What are the key properties of (E)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]imino-N,2-dimethylbut-1-en-1-amine?
(E)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]imino-N,2-dimethylbut-1-en-1-amine has a molecular weight of 204.32 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]imino-N,2-dimethylbut-1-en-1-amine is sourced from PubChem (CID 129215300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).