(2E,4E)-2-N-[(2R)-2-methoxypropyl]-2-N-methylhepta-2,4,6-triene-2,5-diamine

C12H22N2O — CID 89153975

IUPAC(2E,4E)-2-N-[(2R)-2-methoxypropyl]-2-N-methylhepta-2,4,6-triene-2,5-diamine
SMILESC=C/C(N)=C\C=C(/C)N(C)C[C@@H](C)OC
InChIInChI=1S/C12H22N2O/c1-6-12(13)8-7-10(2)14(4)9-11(3)15-5/h6-8,11H,1,9,13H2,2-5H3/b10-7+,12-8+/t11-/m1/s1
InChIKeyFHNGGZVZNXDQGJ-YVFXSWDWSA-N
MW210.32 g/mol
LogP1.89
Rot. Bonds6

About (2E,4E)-2-N-[(2R)-2-methoxypropyl]-2-N-methylhepta-2,4,6-triene-2,5-diamine

(2E,4E)-2-N-[(2R)-2-methoxypropyl]-2-N-methylhepta-2,4,6-triene-2,5-diamine (PubChem CID 89153975) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is (2E,4E)-2-N-[(2R)-2-methoxypropyl]-2-N-methylhepta-2,4,6-triene-2,5-diamine.

Molecular Properties

Compound Name(2E,4E)-2-N-[(2R)-2-methoxypropyl]-2-N-methylhepta-2,4,6-triene-2,5-diamine
PubChem CID89153975
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name(2E,4E)-2-N-[(2R)-2-methoxypropyl]-2-N-methylhepta-2,4,6-triene-2,5-diamine
SMILESC=C/C(N)=C\C=C(/C)N(C)C[C@@H](C)OC
InChIInChI=1S/C12H22N2O/c1-6-12(13)8-7-10(2)14(4)9-11(3)15-5/h6-8,11H,1,9,13H2,2-5H3/b10-7+,12-8+/t11-/m1/s1
InChIKeyFHNGGZVZNXDQGJ-YVFXSWDWSA-N
XLogP1.89
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.89
H-Bond Donors ≤ 51
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 (2E,4E)-2-N-[(2R)-2-methoxypropyl]-2-N-methylhepta-2,4,6-triene-2,5-diamine?
The IUPAC name of (2E,4E)-2-N-[(2R)-2-methoxypropyl]-2-N-methylhepta-2,4,6-triene-2,5-diamine (CID 89153975) is (2E,4E)-2-N-[(2R)-2-methoxypropyl]-2-N-methylhepta-2,4,6-triene-2,5-diamine.
What is the SMILES notation for (2E,4E)-2-N-[(2R)-2-methoxypropyl]-2-N-methylhepta-2,4,6-triene-2,5-diamine?
The canonical SMILES for (2E,4E)-2-N-[(2R)-2-methoxypropyl]-2-N-methylhepta-2,4,6-triene-2,5-diamine is C=C/C(N)=C\C=C(/C)N(C)C[C@@H](C)OC.
What is the InChIKey of (2E,4E)-2-N-[(2R)-2-methoxypropyl]-2-N-methylhepta-2,4,6-triene-2,5-diamine?
The InChIKey is FHNGGZVZNXDQGJ-YVFXSWDWSA-N. The full InChI is InChI=1S/C12H22N2O/c1-6-12(13)8-7-10(2)14(4)9-11(3)15-5/h6-8,11H,1,9,13H2,2-5H3/b10-7+,12-8+/t11-/m1/s1.
What are the key properties of (2E,4E)-2-N-[(2R)-2-methoxypropyl]-2-N-methylhepta-2,4,6-triene-2,5-diamine?
(2E,4E)-2-N-[(2R)-2-methoxypropyl]-2-N-methylhepta-2,4,6-triene-2,5-diamine has a molecular weight of 210.32 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-N-[(2R)-2-methoxypropyl]-2-N-methylhepta-2,4,6-triene-2,5-diamine is sourced from PubChem (CID 89153975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).