(1Z,3E)-4-(ethenyliminomethyl)-3-ethyl-2-methylhepta-1,3,6-trien-1-amine

C13H20N2 — CID 134419919

IUPAC(1Z,3E)-4-(ethenyliminomethyl)-3-ethyl-2-methylhepta-1,3,6-trien-1-amine
SMILESC=CCC(/C=N/C=C)=C(CC)\C(C)=C/N
InChIInChI=1S/C13H20N2/c1-5-8-12(10-15-7-3)13(6-2)11(4)9-14/h5,7,9-10H,1,3,6,8,14H2,2,4H3/b11-9-,13-12+,15-10+
InChIKeyMBZNNXYTJIXSPA-XVHUGHIOSA-N
MW204.32 g/mol
LogP3.35
Rot. Bonds6

About (1Z,3E)-4-(ethenyliminomethyl)-3-ethyl-2-methylhepta-1,3,6-trien-1-amine

(1Z,3E)-4-(ethenyliminomethyl)-3-ethyl-2-methylhepta-1,3,6-trien-1-amine (PubChem CID 134419919) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is (1Z,3E)-4-(ethenyliminomethyl)-3-ethyl-2-methylhepta-1,3,6-trien-1-amine.

Molecular Properties

Compound Name(1Z,3E)-4-(ethenyliminomethyl)-3-ethyl-2-methylhepta-1,3,6-trien-1-amine
PubChem CID134419919
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name(1Z,3E)-4-(ethenyliminomethyl)-3-ethyl-2-methylhepta-1,3,6-trien-1-amine
SMILESC=CCC(/C=N/C=C)=C(CC)\C(C)=C/N
InChIInChI=1S/C13H20N2/c1-5-8-12(10-15-7-3)13(6-2)11(4)9-14/h5,7,9-10H,1,3,6,8,14H2,2,4H3/b11-9-,13-12+,15-10+
InChIKeyMBZNNXYTJIXSPA-XVHUGHIOSA-N
XLogP3.35
TPSA38.38 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 ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-4-(ethenyliminomethyl)-3-ethyl-2-methylhepta-1,3,6-trien-1-amine?
The IUPAC name of (1Z,3E)-4-(ethenyliminomethyl)-3-ethyl-2-methylhepta-1,3,6-trien-1-amine (CID 134419919) is (1Z,3E)-4-(ethenyliminomethyl)-3-ethyl-2-methylhepta-1,3,6-trien-1-amine.
What is the SMILES notation for (1Z,3E)-4-(ethenyliminomethyl)-3-ethyl-2-methylhepta-1,3,6-trien-1-amine?
The canonical SMILES for (1Z,3E)-4-(ethenyliminomethyl)-3-ethyl-2-methylhepta-1,3,6-trien-1-amine is C=CCC(/C=N/C=C)=C(CC)\C(C)=C/N.
What is the InChIKey of (1Z,3E)-4-(ethenyliminomethyl)-3-ethyl-2-methylhepta-1,3,6-trien-1-amine?
The InChIKey is MBZNNXYTJIXSPA-XVHUGHIOSA-N. The full InChI is InChI=1S/C13H20N2/c1-5-8-12(10-15-7-3)13(6-2)11(4)9-14/h5,7,9-10H,1,3,6,8,14H2,2,4H3/b11-9-,13-12+,15-10+.
What are the key properties of (1Z,3E)-4-(ethenyliminomethyl)-3-ethyl-2-methylhepta-1,3,6-trien-1-amine?
(1Z,3E)-4-(ethenyliminomethyl)-3-ethyl-2-methylhepta-1,3,6-trien-1-amine has a molecular weight of 204.32 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-4-(ethenyliminomethyl)-3-ethyl-2-methylhepta-1,3,6-trien-1-amine is sourced from PubChem (CID 134419919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).