(1E,3E,5E)-3-ethyl-5-methoxy-2-N,4-dimethylhepta-1,3,5-triene-1,2-diamine

C12H22N2O — CID 129132393

IUPAC(1E,3E,5E)-3-ethyl-5-methoxy-2-N,4-dimethylhepta-1,3,5-triene-1,2-diamine
SMILESC/C=C(OC)\C(C)=C(CC)\C(=C/N)NC
InChIInChI=1S/C12H22N2O/c1-6-10(11(8-13)14-4)9(3)12(7-2)15-5/h7-8,14H,6,13H2,1-5H3/b10-9+,11-8+,12-7+
InChIKeyQSORWMSQBMYUHC-SMXLKFDPSA-N
MW210.32 g/mol
LogP2.28
Rot. Bonds5

About (1E,3E,5E)-3-ethyl-5-methoxy-2-N,4-dimethylhepta-1,3,5-triene-1,2-diamine

(1E,3E,5E)-3-ethyl-5-methoxy-2-N,4-dimethylhepta-1,3,5-triene-1,2-diamine (PubChem CID 129132393) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is (1E,3E,5E)-3-ethyl-5-methoxy-2-N,4-dimethylhepta-1,3,5-triene-1,2-diamine.

Molecular Properties

Compound Name(1E,3E,5E)-3-ethyl-5-methoxy-2-N,4-dimethylhepta-1,3,5-triene-1,2-diamine
PubChem CID129132393
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name(1E,3E,5E)-3-ethyl-5-methoxy-2-N,4-dimethylhepta-1,3,5-triene-1,2-diamine
SMILESC/C=C(OC)\C(C)=C(CC)\C(=C/N)NC
InChIInChI=1S/C12H22N2O/c1-6-10(11(8-13)14-4)9(3)12(7-2)15-5/h7-8,14H,6,13H2,1-5H3/b10-9+,11-8+,12-7+
InChIKeyQSORWMSQBMYUHC-SMXLKFDPSA-N
XLogP2.28
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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)-3-ethyl-5-methoxy-2-N,4-dimethylhepta-1,3,5-triene-1,2-diamine?
The IUPAC name of (1E,3E,5E)-3-ethyl-5-methoxy-2-N,4-dimethylhepta-1,3,5-triene-1,2-diamine (CID 129132393) is (1E,3E,5E)-3-ethyl-5-methoxy-2-N,4-dimethylhepta-1,3,5-triene-1,2-diamine.
What is the SMILES notation for (1E,3E,5E)-3-ethyl-5-methoxy-2-N,4-dimethylhepta-1,3,5-triene-1,2-diamine?
The canonical SMILES for (1E,3E,5E)-3-ethyl-5-methoxy-2-N,4-dimethylhepta-1,3,5-triene-1,2-diamine is C/C=C(OC)\C(C)=C(CC)\C(=C/N)NC.
What is the InChIKey of (1E,3E,5E)-3-ethyl-5-methoxy-2-N,4-dimethylhepta-1,3,5-triene-1,2-diamine?
The InChIKey is QSORWMSQBMYUHC-SMXLKFDPSA-N. The full InChI is InChI=1S/C12H22N2O/c1-6-10(11(8-13)14-4)9(3)12(7-2)15-5/h7-8,14H,6,13H2,1-5H3/b10-9+,11-8+,12-7+.
What are the key properties of (1E,3E,5E)-3-ethyl-5-methoxy-2-N,4-dimethylhepta-1,3,5-triene-1,2-diamine?
(1E,3E,5E)-3-ethyl-5-methoxy-2-N,4-dimethylhepta-1,3,5-triene-1,2-diamine has a molecular weight of 210.32 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,5E)-3-ethyl-5-methoxy-2-N,4-dimethylhepta-1,3,5-triene-1,2-diamine is sourced from PubChem (CID 129132393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).