4,4-diethyl-5-methyl-2-N-(3-methylbut-1-en-2-yl)-3-methylideneheptane-2,5-diamine

C18H36N2 — CID 121478737

IUPAC4,4-diethyl-5-methyl-2-N-(3-methylbut-1-en-2-yl)-3-methylideneheptane-2,5-diamine
SMILESC=C(NC(C)C(=C)C(CC)(CC)C(C)(N)CC)C(C)C
InChIInChI=1S/C18H36N2/c1-10-17(9,19)18(11-2,12-3)14(6)16(8)20-15(7)13(4)5/h13,16,20H,6-7,10-12,19H2,1-5,8-9H3
InChIKeyFREKWEPUEOSQEN-UHFFFAOYSA-N
MW280.50 g/mol
LogP4.62
Rot. Bonds9

About 4,4-diethyl-5-methyl-2-N-(3-methylbut-1-en-2-yl)-3-methylideneheptane-2,5-diamine

4,4-diethyl-5-methyl-2-N-(3-methylbut-1-en-2-yl)-3-methylideneheptane-2,5-diamine (PubChem CID 121478737) has the molecular formula C18H36N2 and a molecular weight of 280.50 g/mol. Its IUPAC name is 4,4-diethyl-5-methyl-2-N-(3-methylbut-1-en-2-yl)-3-methylideneheptane-2,5-diamine.

Molecular Properties

Compound Name4,4-diethyl-5-methyl-2-N-(3-methylbut-1-en-2-yl)-3-methylideneheptane-2,5-diamine
PubChem CID121478737
Molecular FormulaC18H36N2
Molecular Weight280.50 g/mol
Exact Mass280.29
IUPAC Name4,4-diethyl-5-methyl-2-N-(3-methylbut-1-en-2-yl)-3-methylideneheptane-2,5-diamine
SMILESC=C(NC(C)C(=C)C(CC)(CC)C(C)(N)CC)C(C)C
InChIInChI=1S/C18H36N2/c1-10-17(9,19)18(11-2,12-3)14(6)16(8)20-15(7)13(4)5/h13,16,20H,6-7,10-12,19H2,1-5,8-9H3
InChIKeyFREKWEPUEOSQEN-UHFFFAOYSA-N
XLogP4.62
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.50
LogP ≤ 54.62
H-Bond Donors ≤ 52
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 4,4-diethyl-5-methyl-2-N-(3-methylbut-1-en-2-yl)-3-methylideneheptane-2,5-diamine?
The IUPAC name of 4,4-diethyl-5-methyl-2-N-(3-methylbut-1-en-2-yl)-3-methylideneheptane-2,5-diamine (CID 121478737) is 4,4-diethyl-5-methyl-2-N-(3-methylbut-1-en-2-yl)-3-methylideneheptane-2,5-diamine.
What is the SMILES notation for 4,4-diethyl-5-methyl-2-N-(3-methylbut-1-en-2-yl)-3-methylideneheptane-2,5-diamine?
The canonical SMILES for 4,4-diethyl-5-methyl-2-N-(3-methylbut-1-en-2-yl)-3-methylideneheptane-2,5-diamine is C=C(NC(C)C(=C)C(CC)(CC)C(C)(N)CC)C(C)C.
What is the InChIKey of 4,4-diethyl-5-methyl-2-N-(3-methylbut-1-en-2-yl)-3-methylideneheptane-2,5-diamine?
The InChIKey is FREKWEPUEOSQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2/c1-10-17(9,19)18(11-2,12-3)14(6)16(8)20-15(7)13(4)5/h13,16,20H,6-7,10-12,19H2,1-5,8-9H3.
What are the key properties of 4,4-diethyl-5-methyl-2-N-(3-methylbut-1-en-2-yl)-3-methylideneheptane-2,5-diamine?
4,4-diethyl-5-methyl-2-N-(3-methylbut-1-en-2-yl)-3-methylideneheptane-2,5-diamine has a molecular weight of 280.50 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethyl-5-methyl-2-N-(3-methylbut-1-en-2-yl)-3-methylideneheptane-2,5-diamine is sourced from PubChem (CID 121478737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).