(1E,3E,5E)-6-(butan-2-ylideneamino)-1-N-methylhexa-1,3,5-triene-1,3-diamine

C11H19N3 — CID 163556785

IUPAC(1E,3E,5E)-6-(butan-2-ylideneamino)-1-N-methylhexa-1,3,5-triene-1,3-diamine
SMILESCC/C(C)=N/C=C/C=C(N)\C=C\NC
InChIInChI=1S/C11H19N3/c1-4-10(2)14-8-5-6-11(12)7-9-13-3/h5-9,13H,4,12H2,1-3H3/b8-5+,9-7+,11-6+,14-10+
InChIKeyFNTHOYSXWVDOMB-KKTWDLFGSA-N
MW193.29 g/mol
LogP1.95
Rot. Bonds5

About (1E,3E,5E)-6-(butan-2-ylideneamino)-1-N-methylhexa-1,3,5-triene-1,3-diamine

(1E,3E,5E)-6-(butan-2-ylideneamino)-1-N-methylhexa-1,3,5-triene-1,3-diamine (PubChem CID 163556785) has the molecular formula C11H19N3 and a molecular weight of 193.29 g/mol. Its IUPAC name is (1E,3E,5E)-6-(butan-2-ylideneamino)-1-N-methylhexa-1,3,5-triene-1,3-diamine.

Molecular Properties

Compound Name(1E,3E,5E)-6-(butan-2-ylideneamino)-1-N-methylhexa-1,3,5-triene-1,3-diamine
PubChem CID163556785
Molecular FormulaC11H19N3
Molecular Weight193.29 g/mol
Exact Mass193.16
IUPAC Name(1E,3E,5E)-6-(butan-2-ylideneamino)-1-N-methylhexa-1,3,5-triene-1,3-diamine
SMILESCC/C(C)=N/C=C/C=C(N)\C=C\NC
InChIInChI=1S/C11H19N3/c1-4-10(2)14-8-5-6-11(12)7-9-13-3/h5-9,13H,4,12H2,1-3H3/b8-5+,9-7+,11-6+,14-10+
InChIKeyFNTHOYSXWVDOMB-KKTWDLFGSA-N
XLogP1.95
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (1E,3E,5E)-6-(butan-2-ylideneamino)-1-N-methylhexa-1,3,5-triene-1,3-diamine?
The IUPAC name of (1E,3E,5E)-6-(butan-2-ylideneamino)-1-N-methylhexa-1,3,5-triene-1,3-diamine (CID 163556785) is (1E,3E,5E)-6-(butan-2-ylideneamino)-1-N-methylhexa-1,3,5-triene-1,3-diamine.
What is the SMILES notation for (1E,3E,5E)-6-(butan-2-ylideneamino)-1-N-methylhexa-1,3,5-triene-1,3-diamine?
The canonical SMILES for (1E,3E,5E)-6-(butan-2-ylideneamino)-1-N-methylhexa-1,3,5-triene-1,3-diamine is CC/C(C)=N/C=C/C=C(N)\C=C\NC.
What is the InChIKey of (1E,3E,5E)-6-(butan-2-ylideneamino)-1-N-methylhexa-1,3,5-triene-1,3-diamine?
The InChIKey is FNTHOYSXWVDOMB-KKTWDLFGSA-N. The full InChI is InChI=1S/C11H19N3/c1-4-10(2)14-8-5-6-11(12)7-9-13-3/h5-9,13H,4,12H2,1-3H3/b8-5+,9-7+,11-6+,14-10+.
What are the key properties of (1E,3E,5E)-6-(butan-2-ylideneamino)-1-N-methylhexa-1,3,5-triene-1,3-diamine?
(1E,3E,5E)-6-(butan-2-ylideneamino)-1-N-methylhexa-1,3,5-triene-1,3-diamine has a molecular weight of 193.29 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,5E)-6-(butan-2-ylideneamino)-1-N-methylhexa-1,3,5-triene-1,3-diamine is sourced from PubChem (CID 163556785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).