(1E,3E)-3,6-dimethylhepta-1,3,5-triene-1,4-diamine

C9H16N2 — CID 89187863

IUPAC(1E,3E)-3,6-dimethylhepta-1,3,5-triene-1,4-diamine
SMILESCC(C)=C/C(N)=C(C)\C=C\N
InChIInChI=1S/C9H16N2/c1-7(2)6-9(11)8(3)4-5-10/h4-6H,10-11H2,1-3H3/b5-4+,9-8+
InChIKeyOMOPIZNNUXEOND-KQWYESAVSA-N
MW152.24 g/mol
LogP1.66
Rot. Bonds2

About (1E,3E)-3,6-dimethylhepta-1,3,5-triene-1,4-diamine

(1E,3E)-3,6-dimethylhepta-1,3,5-triene-1,4-diamine (PubChem CID 89187863) has the molecular formula C9H16N2 and a molecular weight of 152.24 g/mol. Its IUPAC name is (1E,3E)-3,6-dimethylhepta-1,3,5-triene-1,4-diamine.

Molecular Properties

Compound Name(1E,3E)-3,6-dimethylhepta-1,3,5-triene-1,4-diamine
PubChem CID89187863
Molecular FormulaC9H16N2
Molecular Weight152.24 g/mol
Exact Mass152.13
IUPAC Name(1E,3E)-3,6-dimethylhepta-1,3,5-triene-1,4-diamine
SMILESCC(C)=C/C(N)=C(C)\C=C\N
InChIInChI=1S/C9H16N2/c1-7(2)6-9(11)8(3)4-5-10/h4-6H,10-11H2,1-3H3/b5-4+,9-8+
InChIKeyOMOPIZNNUXEOND-KQWYESAVSA-N
XLogP1.66
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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)-3,6-dimethylhepta-1,3,5-triene-1,4-diamine?
The IUPAC name of (1E,3E)-3,6-dimethylhepta-1,3,5-triene-1,4-diamine (CID 89187863) is (1E,3E)-3,6-dimethylhepta-1,3,5-triene-1,4-diamine.
What is the SMILES notation for (1E,3E)-3,6-dimethylhepta-1,3,5-triene-1,4-diamine?
The canonical SMILES for (1E,3E)-3,6-dimethylhepta-1,3,5-triene-1,4-diamine is CC(C)=C/C(N)=C(C)\C=C\N.
What is the InChIKey of (1E,3E)-3,6-dimethylhepta-1,3,5-triene-1,4-diamine?
The InChIKey is OMOPIZNNUXEOND-KQWYESAVSA-N. The full InChI is InChI=1S/C9H16N2/c1-7(2)6-9(11)8(3)4-5-10/h4-6H,10-11H2,1-3H3/b5-4+,9-8+.
What are the key properties of (1E,3E)-3,6-dimethylhepta-1,3,5-triene-1,4-diamine?
(1E,3E)-3,6-dimethylhepta-1,3,5-triene-1,4-diamine has a molecular weight of 152.24 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-3,6-dimethylhepta-1,3,5-triene-1,4-diamine is sourced from PubChem (CID 89187863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).