(2E)-1-N-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]penta-2,4-diene-1,2-diamine

C12H23N3O — CID 89153847

IUPAC(2E)-1-N-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]penta-2,4-diene-1,2-diamine
SMILESC=C/C=C(/N)CNCN1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C12H23N3O/c1-4-5-12(13)6-14-9-15-7-10(2)16-11(3)8-15/h4-5,10-11,14H,1,6-9,13H2,2-3H3/b12-5+/t10-,11+
InChIKeyBDQLSLQXEAMVGP-LVPPLQEZSA-N
MW225.34 g/mol
LogP0.67
Rot. Bonds5

About (2E)-1-N-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]penta-2,4-diene-1,2-diamine

(2E)-1-N-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]penta-2,4-diene-1,2-diamine (PubChem CID 89153847) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is (2E)-1-N-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]penta-2,4-diene-1,2-diamine.

Molecular Properties

Compound Name(2E)-1-N-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]penta-2,4-diene-1,2-diamine
PubChem CID89153847
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name(2E)-1-N-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]penta-2,4-diene-1,2-diamine
SMILESC=C/C=C(/N)CNCN1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C12H23N3O/c1-4-5-12(13)6-14-9-15-7-10(2)16-11(3)8-15/h4-5,10-11,14H,1,6-9,13H2,2-3H3/b12-5+/t10-,11+
InChIKeyBDQLSLQXEAMVGP-LVPPLQEZSA-N
XLogP0.67
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 50.67
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 (2E)-1-N-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]penta-2,4-diene-1,2-diamine?
The IUPAC name of (2E)-1-N-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]penta-2,4-diene-1,2-diamine (CID 89153847) is (2E)-1-N-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]penta-2,4-diene-1,2-diamine.
What is the SMILES notation for (2E)-1-N-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]penta-2,4-diene-1,2-diamine?
The canonical SMILES for (2E)-1-N-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]penta-2,4-diene-1,2-diamine is C=C/C=C(/N)CNCN1C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of (2E)-1-N-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]penta-2,4-diene-1,2-diamine?
The InChIKey is BDQLSLQXEAMVGP-LVPPLQEZSA-N. The full InChI is InChI=1S/C12H23N3O/c1-4-5-12(13)6-14-9-15-7-10(2)16-11(3)8-15/h4-5,10-11,14H,1,6-9,13H2,2-3H3/b12-5+/t10-,11+.
What are the key properties of (2E)-1-N-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]penta-2,4-diene-1,2-diamine?
(2E)-1-N-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]penta-2,4-diene-1,2-diamine has a molecular weight of 225.34 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-N-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]penta-2,4-diene-1,2-diamine is sourced from PubChem (CID 89153847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).