N-ethyl-N,2-dimethylocta-2,4,6-trien-1-amine

C12H21N — CID 123562970

IUPACN-ethyl-N,2-dimethylocta-2,4,6-trien-1-amine
SMILESCC=CC=CC=C(C)CN(C)CC
InChIInChI=1S/C12H21N/c1-5-7-8-9-10-12(3)11-13(4)6-2/h5,7-10H,6,11H2,1-4H3
InChIKeyQHEUKGFUQBGOOT-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.02
Rot. Bonds5

About N-ethyl-N,2-dimethylocta-2,4,6-trien-1-amine

N-ethyl-N,2-dimethylocta-2,4,6-trien-1-amine (PubChem CID 123562970) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is N-ethyl-N,2-dimethylocta-2,4,6-trien-1-amine.

Molecular Properties

Compound NameN-ethyl-N,2-dimethylocta-2,4,6-trien-1-amine
PubChem CID123562970
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC NameN-ethyl-N,2-dimethylocta-2,4,6-trien-1-amine
SMILESCC=CC=CC=C(C)CN(C)CC
InChIInChI=1S/C12H21N/c1-5-7-8-9-10-12(3)11-13(4)6-2/h5,7-10H,6,11H2,1-4H3
InChIKeyQHEUKGFUQBGOOT-UHFFFAOYSA-N
XLogP3.02
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N,2-dimethylocta-2,4,6-trien-1-amine?
The IUPAC name of N-ethyl-N,2-dimethylocta-2,4,6-trien-1-amine (CID 123562970) is N-ethyl-N,2-dimethylocta-2,4,6-trien-1-amine.
What is the SMILES notation for N-ethyl-N,2-dimethylocta-2,4,6-trien-1-amine?
The canonical SMILES for N-ethyl-N,2-dimethylocta-2,4,6-trien-1-amine is CC=CC=CC=C(C)CN(C)CC.
What is the InChIKey of N-ethyl-N,2-dimethylocta-2,4,6-trien-1-amine?
The InChIKey is QHEUKGFUQBGOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-5-7-8-9-10-12(3)11-13(4)6-2/h5,7-10H,6,11H2,1-4H3.
What are the key properties of N-ethyl-N,2-dimethylocta-2,4,6-trien-1-amine?
N-ethyl-N,2-dimethylocta-2,4,6-trien-1-amine has a molecular weight of 179.31 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N,2-dimethylocta-2,4,6-trien-1-amine is sourced from PubChem (CID 123562970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).