N,N-diethyloct-2-en-1-amine;hydrate

C12H27NO — CID 173438952

IUPACN,N-diethyloct-2-en-1-amine;hydrate
SMILESCCCCCC=CCN(CC)CC.O
InChIInChI=1S/C12H25N.H2O/c1-4-7-8-9-10-11-12-13(5-2)6-3;/h10-11H,4-9,12H2,1-3H3;1H2
InChIKeyOQTKMNOQGLUFLE-UHFFFAOYSA-N
MW201.35 g/mol
LogP2.64
Rot. Bonds8

About N,N-diethyloct-2-en-1-amine;hydrate

N,N-diethyloct-2-en-1-amine;hydrate (PubChem CID 173438952) has the molecular formula C12H27NO and a molecular weight of 201.35 g/mol. Its IUPAC name is N,N-diethyloct-2-en-1-amine;hydrate.

Molecular Properties

Compound NameN,N-diethyloct-2-en-1-amine;hydrate
PubChem CID173438952
Molecular FormulaC12H27NO
Molecular Weight201.35 g/mol
Exact Mass201.21
IUPAC NameN,N-diethyloct-2-en-1-amine;hydrate
SMILESCCCCCC=CCN(CC)CC.O
InChIInChI=1S/C12H25N.H2O/c1-4-7-8-9-10-11-12-13(5-2)6-3;/h10-11H,4-9,12H2,1-3H3;1H2
InChIKeyOQTKMNOQGLUFLE-UHFFFAOYSA-N
XLogP2.64
TPSA34.74 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.35
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethylundec-2-en-1-amine
CID 71429038
N,N-diethylpentadec-2-en-1-amine;hydrochloride
CID 175142183
(E)-N,N-diethylheptadec-9-en-1-amine
CID 102116407
(E)-N,N-diethylheptadec-4-en-1-amine
CID 102116402
triacont-12-ene
CID 54535715
(Z)-octadec-6-ene
CID 5352239
(E)-nonacos-10-ene
CID 14367300
(Z)-docos-9-ene
CID 11690102
(E)-hexadec-6-ene
CID 5352260
(E)-hexacos-10-ene
CID 22172169
tetratriacont-8-ene
CID 123670593
(E)-icos-10-ene
CID 10468895

Frequently Asked Questions

What is the IUPAC name of N,N-diethyloct-2-en-1-amine;hydrate?
The IUPAC name of N,N-diethyloct-2-en-1-amine;hydrate (CID 173438952) is N,N-diethyloct-2-en-1-amine;hydrate.
What is the SMILES notation for N,N-diethyloct-2-en-1-amine;hydrate?
The canonical SMILES for N,N-diethyloct-2-en-1-amine;hydrate is CCCCCC=CCN(CC)CC.O.
What is the InChIKey of N,N-diethyloct-2-en-1-amine;hydrate?
The InChIKey is OQTKMNOQGLUFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N.H2O/c1-4-7-8-9-10-11-12-13(5-2)6-3;/h10-11H,4-9,12H2,1-3H3;1H2.
What are the key properties of N,N-diethyloct-2-en-1-amine;hydrate?
N,N-diethyloct-2-en-1-amine;hydrate has a molecular weight of 201.35 g/mol, XLogP of 2.64, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyloct-2-en-1-amine;hydrate is sourced from PubChem (CID 173438952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).