3-ethyl-3-N,3-N,6-trimethylhept-5-ene-3,4-diamine

C12H26N2 — CID 79177761

IUPAC3-ethyl-3-N,3-N,6-trimethylhept-5-ene-3,4-diamine
SMILESCCC(CC)(C(N)C=C(C)C)N(C)C
InChIInChI=1S/C12H26N2/c1-7-12(8-2,14(5)6)11(13)9-10(3)4/h9,11H,7-8,13H2,1-6H3
InChIKeyXQMCIMDHOCCERP-UHFFFAOYSA-N
MW198.35 g/mol
LogP2.40
Rot. Bonds5

About 3-ethyl-3-N,3-N,6-trimethylhept-5-ene-3,4-diamine

3-ethyl-3-N,3-N,6-trimethylhept-5-ene-3,4-diamine (PubChem CID 79177761) has the molecular formula C12H26N2 and a molecular weight of 198.35 g/mol. Its IUPAC name is 3-ethyl-3-N,3-N,6-trimethylhept-5-ene-3,4-diamine.

Molecular Properties

Compound Name3-ethyl-3-N,3-N,6-trimethylhept-5-ene-3,4-diamine
PubChem CID79177761
Molecular FormulaC12H26N2
Molecular Weight198.35 g/mol
Exact Mass198.21
IUPAC Name3-ethyl-3-N,3-N,6-trimethylhept-5-ene-3,4-diamine
SMILESCCC(CC)(C(N)C=C(C)C)N(C)C
InChIInChI=1S/C12H26N2/c1-7-12(8-2,14(5)6)11(13)9-10(3)4/h9,11H,7-8,13H2,1-6H3
InChIKeyXQMCIMDHOCCERP-UHFFFAOYSA-N
XLogP2.40
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-N,3-N,6-trimethylhept-5-ene-3,4-diamine?
The IUPAC name of 3-ethyl-3-N,3-N,6-trimethylhept-5-ene-3,4-diamine (CID 79177761) is 3-ethyl-3-N,3-N,6-trimethylhept-5-ene-3,4-diamine.
What is the SMILES notation for 3-ethyl-3-N,3-N,6-trimethylhept-5-ene-3,4-diamine?
The canonical SMILES for 3-ethyl-3-N,3-N,6-trimethylhept-5-ene-3,4-diamine is CCC(CC)(C(N)C=C(C)C)N(C)C.
What is the InChIKey of 3-ethyl-3-N,3-N,6-trimethylhept-5-ene-3,4-diamine?
The InChIKey is XQMCIMDHOCCERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2/c1-7-12(8-2,14(5)6)11(13)9-10(3)4/h9,11H,7-8,13H2,1-6H3.
What are the key properties of 3-ethyl-3-N,3-N,6-trimethylhept-5-ene-3,4-diamine?
3-ethyl-3-N,3-N,6-trimethylhept-5-ene-3,4-diamine has a molecular weight of 198.35 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-N,3-N,6-trimethylhept-5-ene-3,4-diamine is sourced from PubChem (CID 79177761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).