3-N,3-N-diethyl-3,6-dimethylhept-6-ene-3,4-diamine

C13H28N2 — CID 79185470

IUPAC3-N,3-N-diethyl-3,6-dimethylhept-6-ene-3,4-diamine
SMILESC=C(C)CC(N)C(C)(CC)N(CC)CC
InChIInChI=1S/C13H28N2/c1-7-13(6,15(8-2)9-3)12(14)10-11(4)5/h12H,4,7-10,14H2,1-3,5-6H3
InChIKeyLOLRUYBTVGMASE-UHFFFAOYSA-N
MW212.38 g/mol
LogP2.79
Rot. Bonds7

About 3-N,3-N-diethyl-3,6-dimethylhept-6-ene-3,4-diamine

3-N,3-N-diethyl-3,6-dimethylhept-6-ene-3,4-diamine (PubChem CID 79185470) has the molecular formula C13H28N2 and a molecular weight of 212.38 g/mol. Its IUPAC name is 3-N,3-N-diethyl-3,6-dimethylhept-6-ene-3,4-diamine.

Molecular Properties

Compound Name3-N,3-N-diethyl-3,6-dimethylhept-6-ene-3,4-diamine
PubChem CID79185470
Molecular FormulaC13H28N2
Molecular Weight212.38 g/mol
Exact Mass212.23
IUPAC Name3-N,3-N-diethyl-3,6-dimethylhept-6-ene-3,4-diamine
SMILESC=C(C)CC(N)C(C)(CC)N(CC)CC
InChIInChI=1S/C13H28N2/c1-7-13(6,15(8-2)9-3)12(14)10-11(4)5/h12H,4,7-10,14H2,1-3,5-6H3
InChIKeyLOLRUYBTVGMASE-UHFFFAOYSA-N
XLogP2.79
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 52.79
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-N,3-N-diethyl-3,6-dimethylhept-6-ene-3,4-diamine?
The IUPAC name of 3-N,3-N-diethyl-3,6-dimethylhept-6-ene-3,4-diamine (CID 79185470) is 3-N,3-N-diethyl-3,6-dimethylhept-6-ene-3,4-diamine.
What is the SMILES notation for 3-N,3-N-diethyl-3,6-dimethylhept-6-ene-3,4-diamine?
The canonical SMILES for 3-N,3-N-diethyl-3,6-dimethylhept-6-ene-3,4-diamine is C=C(C)CC(N)C(C)(CC)N(CC)CC.
What is the InChIKey of 3-N,3-N-diethyl-3,6-dimethylhept-6-ene-3,4-diamine?
The InChIKey is LOLRUYBTVGMASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2/c1-7-13(6,15(8-2)9-3)12(14)10-11(4)5/h12H,4,7-10,14H2,1-3,5-6H3.
What are the key properties of 3-N,3-N-diethyl-3,6-dimethylhept-6-ene-3,4-diamine?
3-N,3-N-diethyl-3,6-dimethylhept-6-ene-3,4-diamine has a molecular weight of 212.38 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N-diethyl-3,6-dimethylhept-6-ene-3,4-diamine is sourced from PubChem (CID 79185470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).