(E)-3-[(E)-3-methylbut-1-enyl]hex-3-ene-2,5-diamine

C11H22N2 — CID 138702853

IUPAC(E)-3-[(E)-3-methylbut-1-enyl]hex-3-ene-2,5-diamine
SMILESCC(C)/C=C/C(=C\C(C)N)C(C)N
InChIInChI=1S/C11H22N2/c1-8(2)5-6-11(10(4)13)7-9(3)12/h5-10H,12-13H2,1-4H3/b6-5+,11-7+
InChIKeyJSKGJIHNNYVZLD-LCAICKDSSA-N
MW182.31 g/mol
LogP1.82
Rot. Bonds4

About (E)-3-[(E)-3-methylbut-1-enyl]hex-3-ene-2,5-diamine

(E)-3-[(E)-3-methylbut-1-enyl]hex-3-ene-2,5-diamine (PubChem CID 138702853) has the molecular formula C11H22N2 and a molecular weight of 182.31 g/mol. Its IUPAC name is (E)-3-[(E)-3-methylbut-1-enyl]hex-3-ene-2,5-diamine.

Molecular Properties

Compound Name(E)-3-[(E)-3-methylbut-1-enyl]hex-3-ene-2,5-diamine
PubChem CID138702853
Molecular FormulaC11H22N2
Molecular Weight182.31 g/mol
Exact Mass182.18
IUPAC Name(E)-3-[(E)-3-methylbut-1-enyl]hex-3-ene-2,5-diamine
SMILESCC(C)/C=C/C(=C\C(C)N)C(C)N
InChIInChI=1S/C11H22N2/c1-8(2)5-6-11(10(4)13)7-9(3)12/h5-10H,12-13H2,1-4H3/b6-5+,11-7+
InChIKeyJSKGJIHNNYVZLD-LCAICKDSSA-N
XLogP1.82
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 51.82
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 (E)-3-[(E)-3-methylbut-1-enyl]hex-3-ene-2,5-diamine?
The IUPAC name of (E)-3-[(E)-3-methylbut-1-enyl]hex-3-ene-2,5-diamine (CID 138702853) is (E)-3-[(E)-3-methylbut-1-enyl]hex-3-ene-2,5-diamine.
What is the SMILES notation for (E)-3-[(E)-3-methylbut-1-enyl]hex-3-ene-2,5-diamine?
The canonical SMILES for (E)-3-[(E)-3-methylbut-1-enyl]hex-3-ene-2,5-diamine is CC(C)/C=C/C(=C\C(C)N)C(C)N.
What is the InChIKey of (E)-3-[(E)-3-methylbut-1-enyl]hex-3-ene-2,5-diamine?
The InChIKey is JSKGJIHNNYVZLD-LCAICKDSSA-N. The full InChI is InChI=1S/C11H22N2/c1-8(2)5-6-11(10(4)13)7-9(3)12/h5-10H,12-13H2,1-4H3/b6-5+,11-7+.
What are the key properties of (E)-3-[(E)-3-methylbut-1-enyl]hex-3-ene-2,5-diamine?
(E)-3-[(E)-3-methylbut-1-enyl]hex-3-ene-2,5-diamine has a molecular weight of 182.31 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(E)-3-methylbut-1-enyl]hex-3-ene-2,5-diamine is sourced from PubChem (CID 138702853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).