(2E)-N-ethenyl-N-methyl-4,5-dimethylidenehepta-2,6-dien-3-amine

C12H17N — CID 134438457

IUPAC(2E)-N-ethenyl-N-methyl-4,5-dimethylidenehepta-2,6-dien-3-amine
SMILESC=CC(=C)C(=C)/C(=C\C)N(C)C=C
InChIInChI=1S/C12H17N/c1-7-10(4)11(5)12(8-2)13(6)9-3/h7-9H,1,3-5H2,2,6H3/b12-8+
InChIKeyVQOIWIOFVIMBOM-XYOKQWHBSA-N
MW175.27 g/mol
LogP3.26
Rot. Bonds5

About (2E)-N-ethenyl-N-methyl-4,5-dimethylidenehepta-2,6-dien-3-amine

(2E)-N-ethenyl-N-methyl-4,5-dimethylidenehepta-2,6-dien-3-amine (PubChem CID 134438457) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is (2E)-N-ethenyl-N-methyl-4,5-dimethylidenehepta-2,6-dien-3-amine.

Molecular Properties

Compound Name(2E)-N-ethenyl-N-methyl-4,5-dimethylidenehepta-2,6-dien-3-amine
PubChem CID134438457
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC Name(2E)-N-ethenyl-N-methyl-4,5-dimethylidenehepta-2,6-dien-3-amine
SMILESC=CC(=C)C(=C)/C(=C\C)N(C)C=C
InChIInChI=1S/C12H17N/c1-7-10(4)11(5)12(8-2)13(6)9-3/h7-9H,1,3-5H2,2,6H3/b12-8+
InChIKeyVQOIWIOFVIMBOM-XYOKQWHBSA-N
XLogP3.26
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-ethenyl-N-methyl-4,5-dimethylidenehepta-2,6-dien-3-amine?
The IUPAC name of (2E)-N-ethenyl-N-methyl-4,5-dimethylidenehepta-2,6-dien-3-amine (CID 134438457) is (2E)-N-ethenyl-N-methyl-4,5-dimethylidenehepta-2,6-dien-3-amine.
What is the SMILES notation for (2E)-N-ethenyl-N-methyl-4,5-dimethylidenehepta-2,6-dien-3-amine?
The canonical SMILES for (2E)-N-ethenyl-N-methyl-4,5-dimethylidenehepta-2,6-dien-3-amine is C=CC(=C)C(=C)/C(=C\C)N(C)C=C.
What is the InChIKey of (2E)-N-ethenyl-N-methyl-4,5-dimethylidenehepta-2,6-dien-3-amine?
The InChIKey is VQOIWIOFVIMBOM-XYOKQWHBSA-N. The full InChI is InChI=1S/C12H17N/c1-7-10(4)11(5)12(8-2)13(6)9-3/h7-9H,1,3-5H2,2,6H3/b12-8+.
What are the key properties of (2E)-N-ethenyl-N-methyl-4,5-dimethylidenehepta-2,6-dien-3-amine?
(2E)-N-ethenyl-N-methyl-4,5-dimethylidenehepta-2,6-dien-3-amine has a molecular weight of 175.27 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-ethenyl-N-methyl-4,5-dimethylidenehepta-2,6-dien-3-amine is sourced from PubChem (CID 134438457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).