(4E,6E)-N,N-diethylocta-1,4,6-trien-4-amine

C12H21N — CID 142113185

IUPAC(4E,6E)-N,N-diethylocta-1,4,6-trien-4-amine
SMILESC=CC/C(=C\C=C\C)N(CC)CC
InChIInChI=1S/C12H21N/c1-5-9-11-12(10-6-2)13(7-3)8-4/h5-6,9,11H,2,7-8,10H2,1,3-4H3/b9-5+,12-11+
InChIKeyCIQNCDBDGKVFCW-LCXVDEDSSA-N
MW179.31 g/mol
LogP3.36
Rot. Bonds6

About (4E,6E)-N,N-diethylocta-1,4,6-trien-4-amine

(4E,6E)-N,N-diethylocta-1,4,6-trien-4-amine (PubChem CID 142113185) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is (4E,6E)-N,N-diethylocta-1,4,6-trien-4-amine.

Molecular Properties

Compound Name(4E,6E)-N,N-diethylocta-1,4,6-trien-4-amine
PubChem CID142113185
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name(4E,6E)-N,N-diethylocta-1,4,6-trien-4-amine
SMILESC=CC/C(=C\C=C\C)N(CC)CC
InChIInChI=1S/C12H21N/c1-5-9-11-12(10-6-2)13(7-3)8-4/h5-6,9,11H,2,7-8,10H2,1,3-4H3/b9-5+,12-11+
InChIKeyCIQNCDBDGKVFCW-LCXVDEDSSA-N
XLogP3.36
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E,6E)-N,N-diethylocta-1,4,6-trien-4-amine?
The IUPAC name of (4E,6E)-N,N-diethylocta-1,4,6-trien-4-amine (CID 142113185) is (4E,6E)-N,N-diethylocta-1,4,6-trien-4-amine.
What is the SMILES notation for (4E,6E)-N,N-diethylocta-1,4,6-trien-4-amine?
The canonical SMILES for (4E,6E)-N,N-diethylocta-1,4,6-trien-4-amine is C=CC/C(=C\C=C\C)N(CC)CC.
What is the InChIKey of (4E,6E)-N,N-diethylocta-1,4,6-trien-4-amine?
The InChIKey is CIQNCDBDGKVFCW-LCXVDEDSSA-N. The full InChI is InChI=1S/C12H21N/c1-5-9-11-12(10-6-2)13(7-3)8-4/h5-6,9,11H,2,7-8,10H2,1,3-4H3/b9-5+,12-11+.
What are the key properties of (4E,6E)-N,N-diethylocta-1,4,6-trien-4-amine?
(4E,6E)-N,N-diethylocta-1,4,6-trien-4-amine has a molecular weight of 179.31 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-N,N-diethylocta-1,4,6-trien-4-amine is sourced from PubChem (CID 142113185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).