(E,3E)-3-ethylidene-2-(methyliminomethyl)oct-5-en-1-amine

C12H22N2 — CID 126536282

IUPAC(E,3E)-3-ethylidene-2-(methyliminomethyl)oct-5-en-1-amine
SMILESC/C=C(\C/C=C/CC)C(/C=N/C)CN
InChIInChI=1S/C12H22N2/c1-4-6-7-8-11(5-2)12(9-13)10-14-3/h5-7,10,12H,4,8-9,13H2,1-3H3/b7-6+,11-5+,14-10+
InChIKeyPYRDZPLFBQUYJT-QNMHMHSMSA-N
MW194.32 g/mol
LogP2.56
Rot. Bonds6

About (E,3E)-3-ethylidene-2-(methyliminomethyl)oct-5-en-1-amine

(E,3E)-3-ethylidene-2-(methyliminomethyl)oct-5-en-1-amine (PubChem CID 126536282) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is (E,3E)-3-ethylidene-2-(methyliminomethyl)oct-5-en-1-amine.

Molecular Properties

Compound Name(E,3E)-3-ethylidene-2-(methyliminomethyl)oct-5-en-1-amine
PubChem CID126536282
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name(E,3E)-3-ethylidene-2-(methyliminomethyl)oct-5-en-1-amine
SMILESC/C=C(\C/C=C/CC)C(/C=N/C)CN
InChIInChI=1S/C12H22N2/c1-4-6-7-8-11(5-2)12(9-13)10-14-3/h5-7,10,12H,4,8-9,13H2,1-3H3/b7-6+,11-5+,14-10+
InChIKeyPYRDZPLFBQUYJT-QNMHMHSMSA-N
XLogP2.56
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 52.56
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'}

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Frequently Asked Questions

What is the IUPAC name of (E,3E)-3-ethylidene-2-(methyliminomethyl)oct-5-en-1-amine?
The IUPAC name of (E,3E)-3-ethylidene-2-(methyliminomethyl)oct-5-en-1-amine (CID 126536282) is (E,3E)-3-ethylidene-2-(methyliminomethyl)oct-5-en-1-amine.
What is the SMILES notation for (E,3E)-3-ethylidene-2-(methyliminomethyl)oct-5-en-1-amine?
The canonical SMILES for (E,3E)-3-ethylidene-2-(methyliminomethyl)oct-5-en-1-amine is C/C=C(\C/C=C/CC)C(/C=N/C)CN.
What is the InChIKey of (E,3E)-3-ethylidene-2-(methyliminomethyl)oct-5-en-1-amine?
The InChIKey is PYRDZPLFBQUYJT-QNMHMHSMSA-N. The full InChI is InChI=1S/C12H22N2/c1-4-6-7-8-11(5-2)12(9-13)10-14-3/h5-7,10,12H,4,8-9,13H2,1-3H3/b7-6+,11-5+,14-10+.
What are the key properties of (E,3E)-3-ethylidene-2-(methyliminomethyl)oct-5-en-1-amine?
(E,3E)-3-ethylidene-2-(methyliminomethyl)oct-5-en-1-amine has a molecular weight of 194.32 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3E)-3-ethylidene-2-(methyliminomethyl)oct-5-en-1-amine is sourced from PubChem (CID 126536282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).