(1E,4Z)-6-methyl-1-N-(oxan-4-yl)hepta-1,4,6-triene-1,4-diamine

C13H22N2O — CID 170054399

IUPAC(1E,4Z)-6-methyl-1-N-(oxan-4-yl)hepta-1,4,6-triene-1,4-diamine
SMILESC=C(C)/C=C(\N)C/C=C/NC1CCOCC1
InChIInChI=1S/C13H22N2O/c1-11(2)10-12(14)4-3-7-15-13-5-8-16-9-6-13/h3,7,10,13,15H,1,4-6,8-9,14H2,2H3/b7-3+,12-10-
InChIKeyBLVZYQUSRNCQEC-PCKGFSEESA-N
MW222.33 g/mol
LogP2.08
Rot. Bonds5

About (1E,4Z)-6-methyl-1-N-(oxan-4-yl)hepta-1,4,6-triene-1,4-diamine

(1E,4Z)-6-methyl-1-N-(oxan-4-yl)hepta-1,4,6-triene-1,4-diamine (PubChem CID 170054399) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is (1E,4Z)-6-methyl-1-N-(oxan-4-yl)hepta-1,4,6-triene-1,4-diamine.

Molecular Properties

Compound Name(1E,4Z)-6-methyl-1-N-(oxan-4-yl)hepta-1,4,6-triene-1,4-diamine
PubChem CID170054399
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name(1E,4Z)-6-methyl-1-N-(oxan-4-yl)hepta-1,4,6-triene-1,4-diamine
SMILESC=C(C)/C=C(\N)C/C=C/NC1CCOCC1
InChIInChI=1S/C13H22N2O/c1-11(2)10-12(14)4-3-7-15-13-5-8-16-9-6-13/h3,7,10,13,15H,1,4-6,8-9,14H2,2H3/b7-3+,12-10-
InChIKeyBLVZYQUSRNCQEC-PCKGFSEESA-N
XLogP2.08
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,4Z)-6-methyl-1-N-(oxan-4-yl)hepta-1,4,6-triene-1,4-diamine?
The IUPAC name of (1E,4Z)-6-methyl-1-N-(oxan-4-yl)hepta-1,4,6-triene-1,4-diamine (CID 170054399) is (1E,4Z)-6-methyl-1-N-(oxan-4-yl)hepta-1,4,6-triene-1,4-diamine.
What is the SMILES notation for (1E,4Z)-6-methyl-1-N-(oxan-4-yl)hepta-1,4,6-triene-1,4-diamine?
The canonical SMILES for (1E,4Z)-6-methyl-1-N-(oxan-4-yl)hepta-1,4,6-triene-1,4-diamine is C=C(C)/C=C(\N)C/C=C/NC1CCOCC1.
What is the InChIKey of (1E,4Z)-6-methyl-1-N-(oxan-4-yl)hepta-1,4,6-triene-1,4-diamine?
The InChIKey is BLVZYQUSRNCQEC-PCKGFSEESA-N. The full InChI is InChI=1S/C13H22N2O/c1-11(2)10-12(14)4-3-7-15-13-5-8-16-9-6-13/h3,7,10,13,15H,1,4-6,8-9,14H2,2H3/b7-3+,12-10-.
What are the key properties of (1E,4Z)-6-methyl-1-N-(oxan-4-yl)hepta-1,4,6-triene-1,4-diamine?
(1E,4Z)-6-methyl-1-N-(oxan-4-yl)hepta-1,4,6-triene-1,4-diamine has a molecular weight of 222.33 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4Z)-6-methyl-1-N-(oxan-4-yl)hepta-1,4,6-triene-1,4-diamine is sourced from PubChem (CID 170054399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).