1-N-ethyl-2-methyl-1-N'-[(2R)-4-methylheptan-2-yl]but-3-ene-1,1-diamine

C15H32N2 — CID 137384940

IUPAC1-N-ethyl-2-methyl-1-N'-[(2R)-4-methylheptan-2-yl]but-3-ene-1,1-diamine
SMILESC=CC(C)C(NCC)N[C@H](C)CC(C)CCC
InChIInChI=1S/C15H32N2/c1-7-10-12(4)11-14(6)17-15(16-9-3)13(5)8-2/h8,12-17H,2,7,9-11H2,1,3-6H3/t12?,13?,14-,15?/m1/s1
InChIKeyCPKACRIKMGNDON-MIGSVPMKSA-N
MW240.43 g/mol
LogP3.55
Rot. Bonds10

About 1-N-ethyl-2-methyl-1-N'-[(2R)-4-methylheptan-2-yl]but-3-ene-1,1-diamine

1-N-ethyl-2-methyl-1-N'-[(2R)-4-methylheptan-2-yl]but-3-ene-1,1-diamine (PubChem CID 137384940) has the molecular formula C15H32N2 and a molecular weight of 240.43 g/mol. Its IUPAC name is 1-N-ethyl-2-methyl-1-N'-[(2R)-4-methylheptan-2-yl]but-3-ene-1,1-diamine.

Molecular Properties

Compound Name1-N-ethyl-2-methyl-1-N'-[(2R)-4-methylheptan-2-yl]but-3-ene-1,1-diamine
PubChem CID137384940
Molecular FormulaC15H32N2
Molecular Weight240.43 g/mol
Exact Mass240.26
IUPAC Name1-N-ethyl-2-methyl-1-N'-[(2R)-4-methylheptan-2-yl]but-3-ene-1,1-diamine
SMILESC=CC(C)C(NCC)N[C@H](C)CC(C)CCC
InChIInChI=1S/C15H32N2/c1-7-10-12(4)11-14(6)17-15(16-9-3)13(5)8-2/h8,12-17H,2,7,9-11H2,1,3-6H3/t12?,13?,14-,15?/m1/s1
InChIKeyCPKACRIKMGNDON-MIGSVPMKSA-N
XLogP3.55
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.43
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-2-methyl-1-N'-[(2R)-4-methylheptan-2-yl]but-3-ene-1,1-diamine?
The IUPAC name of 1-N-ethyl-2-methyl-1-N'-[(2R)-4-methylheptan-2-yl]but-3-ene-1,1-diamine (CID 137384940) is 1-N-ethyl-2-methyl-1-N'-[(2R)-4-methylheptan-2-yl]but-3-ene-1,1-diamine.
What is the SMILES notation for 1-N-ethyl-2-methyl-1-N'-[(2R)-4-methylheptan-2-yl]but-3-ene-1,1-diamine?
The canonical SMILES for 1-N-ethyl-2-methyl-1-N'-[(2R)-4-methylheptan-2-yl]but-3-ene-1,1-diamine is C=CC(C)C(NCC)N[C@H](C)CC(C)CCC.
What is the InChIKey of 1-N-ethyl-2-methyl-1-N'-[(2R)-4-methylheptan-2-yl]but-3-ene-1,1-diamine?
The InChIKey is CPKACRIKMGNDON-MIGSVPMKSA-N. The full InChI is InChI=1S/C15H32N2/c1-7-10-12(4)11-14(6)17-15(16-9-3)13(5)8-2/h8,12-17H,2,7,9-11H2,1,3-6H3/t12?,13?,14-,15?/m1/s1.
What are the key properties of 1-N-ethyl-2-methyl-1-N'-[(2R)-4-methylheptan-2-yl]but-3-ene-1,1-diamine?
1-N-ethyl-2-methyl-1-N'-[(2R)-4-methylheptan-2-yl]but-3-ene-1,1-diamine has a molecular weight of 240.43 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-2-methyl-1-N'-[(2R)-4-methylheptan-2-yl]but-3-ene-1,1-diamine is sourced from PubChem (CID 137384940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).