(1E,3E)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]hexa-1,3,5-triene-1,4-diamine

C12H21N3O — CID 89154109

IUPAC(1E,3E)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]hexa-1,3,5-triene-1,4-diamine
SMILESC=C/C(N)=C\C=C(/N)N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C12H21N3O/c1-4-11(13)5-6-12(14)15-7-9(2)16-10(3)8-15/h4-6,9-10H,1,7-8,13-14H2,2-3H3/b11-5+,12-6+/t9-,10+
InChIKeyNOBSQOFDNGVNLR-JKISZPCSSA-N
MW223.32 g/mol
LogP0.92
Rot. Bonds3

About (1E,3E)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]hexa-1,3,5-triene-1,4-diamine

(1E,3E)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]hexa-1,3,5-triene-1,4-diamine (PubChem CID 89154109) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is (1E,3E)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]hexa-1,3,5-triene-1,4-diamine.

Molecular Properties

Compound Name(1E,3E)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]hexa-1,3,5-triene-1,4-diamine
PubChem CID89154109
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name(1E,3E)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]hexa-1,3,5-triene-1,4-diamine
SMILESC=C/C(N)=C\C=C(/N)N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C12H21N3O/c1-4-11(13)5-6-12(14)15-7-9(2)16-10(3)8-15/h4-6,9-10H,1,7-8,13-14H2,2-3H3/b11-5+,12-6+/t9-,10+
InChIKeyNOBSQOFDNGVNLR-JKISZPCSSA-N
XLogP0.92
TPSA64.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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,3E)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]hexa-1,3,5-triene-1,4-diamine?
The IUPAC name of (1E,3E)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]hexa-1,3,5-triene-1,4-diamine (CID 89154109) is (1E,3E)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]hexa-1,3,5-triene-1,4-diamine.
What is the SMILES notation for (1E,3E)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]hexa-1,3,5-triene-1,4-diamine?
The canonical SMILES for (1E,3E)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]hexa-1,3,5-triene-1,4-diamine is C=C/C(N)=C\C=C(/N)N1C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of (1E,3E)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]hexa-1,3,5-triene-1,4-diamine?
The InChIKey is NOBSQOFDNGVNLR-JKISZPCSSA-N. The full InChI is InChI=1S/C12H21N3O/c1-4-11(13)5-6-12(14)15-7-9(2)16-10(3)8-15/h4-6,9-10H,1,7-8,13-14H2,2-3H3/b11-5+,12-6+/t9-,10+.
What are the key properties of (1E,3E)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]hexa-1,3,5-triene-1,4-diamine?
(1E,3E)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]hexa-1,3,5-triene-1,4-diamine has a molecular weight of 223.32 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]hexa-1,3,5-triene-1,4-diamine is sourced from PubChem (CID 89154109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).