(2Z,4E)-6-methoxy-5-N-methylhepta-2,4,6-triene-2,5-diamine

C9H16N2O — CID 146288774

IUPAC(2Z,4E)-6-methoxy-5-N-methylhepta-2,4,6-triene-2,5-diamine
SMILESC=C(OC)/C(=C\C=C(\C)N)NC
InChIInChI=1S/C9H16N2O/c1-7(10)5-6-9(11-3)8(2)12-4/h5-6,11H,2,10H2,1,3-4H3/b7-5-,9-6+
InChIKeyXFUGWWXJKZMMRP-XCZNYUDNSA-N
MW168.24 g/mol
LogP1.11
Rot. Bonds4

About (2Z,4E)-6-methoxy-5-N-methylhepta-2,4,6-triene-2,5-diamine

(2Z,4E)-6-methoxy-5-N-methylhepta-2,4,6-triene-2,5-diamine (PubChem CID 146288774) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is (2Z,4E)-6-methoxy-5-N-methylhepta-2,4,6-triene-2,5-diamine.

Molecular Properties

Compound Name(2Z,4E)-6-methoxy-5-N-methylhepta-2,4,6-triene-2,5-diamine
PubChem CID146288774
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name(2Z,4E)-6-methoxy-5-N-methylhepta-2,4,6-triene-2,5-diamine
SMILESC=C(OC)/C(=C\C=C(\C)N)NC
InChIInChI=1S/C9H16N2O/c1-7(10)5-6-9(11-3)8(2)12-4/h5-6,11H,2,10H2,1,3-4H3/b7-5-,9-6+
InChIKeyXFUGWWXJKZMMRP-XCZNYUDNSA-N
XLogP1.11
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.11
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 (2Z,4E)-6-methoxy-5-N-methylhepta-2,4,6-triene-2,5-diamine?
The IUPAC name of (2Z,4E)-6-methoxy-5-N-methylhepta-2,4,6-triene-2,5-diamine (CID 146288774) is (2Z,4E)-6-methoxy-5-N-methylhepta-2,4,6-triene-2,5-diamine.
What is the SMILES notation for (2Z,4E)-6-methoxy-5-N-methylhepta-2,4,6-triene-2,5-diamine?
The canonical SMILES for (2Z,4E)-6-methoxy-5-N-methylhepta-2,4,6-triene-2,5-diamine is C=C(OC)/C(=C\C=C(\C)N)NC.
What is the InChIKey of (2Z,4E)-6-methoxy-5-N-methylhepta-2,4,6-triene-2,5-diamine?
The InChIKey is XFUGWWXJKZMMRP-XCZNYUDNSA-N. The full InChI is InChI=1S/C9H16N2O/c1-7(10)5-6-9(11-3)8(2)12-4/h5-6,11H,2,10H2,1,3-4H3/b7-5-,9-6+.
What are the key properties of (2Z,4E)-6-methoxy-5-N-methylhepta-2,4,6-triene-2,5-diamine?
(2Z,4E)-6-methoxy-5-N-methylhepta-2,4,6-triene-2,5-diamine has a molecular weight of 168.24 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-6-methoxy-5-N-methylhepta-2,4,6-triene-2,5-diamine is sourced from PubChem (CID 146288774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).