(E)-2-methyl-3-N-[5-(methylamino)pentyl]oct-3-ene-3,6-diamine

C15H33N3 — CID 89209342

IUPAC(E)-2-methyl-3-N-[5-(methylamino)pentyl]oct-3-ene-3,6-diamine
SMILESCCC(N)C/C=C(/NCCCCCNC)C(C)C
InChIInChI=1S/C15H33N3/c1-5-14(16)9-10-15(13(2)3)18-12-8-6-7-11-17-4/h10,13-14,17-18H,5-9,11-12,16H2,1-4H3/b15-10+
InChIKeyIIJBVDZRTWVSKX-XNTDXEJSSA-N
MW255.45 g/mol
LogP2.63
Rot. Bonds11

About (E)-2-methyl-3-N-[5-(methylamino)pentyl]oct-3-ene-3,6-diamine

(E)-2-methyl-3-N-[5-(methylamino)pentyl]oct-3-ene-3,6-diamine (PubChem CID 89209342) has the molecular formula C15H33N3 and a molecular weight of 255.45 g/mol. Its IUPAC name is (E)-2-methyl-3-N-[5-(methylamino)pentyl]oct-3-ene-3,6-diamine.

Molecular Properties

Compound Name(E)-2-methyl-3-N-[5-(methylamino)pentyl]oct-3-ene-3,6-diamine
PubChem CID89209342
Molecular FormulaC15H33N3
Molecular Weight255.45 g/mol
Exact Mass255.27
IUPAC Name(E)-2-methyl-3-N-[5-(methylamino)pentyl]oct-3-ene-3,6-diamine
SMILESCCC(N)C/C=C(/NCCCCCNC)C(C)C
InChIInChI=1S/C15H33N3/c1-5-14(16)9-10-15(13(2)3)18-12-8-6-7-11-17-4/h10,13-14,17-18H,5-9,11-12,16H2,1-4H3/b15-10+
InChIKeyIIJBVDZRTWVSKX-XNTDXEJSSA-N
XLogP2.63
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.45
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-N-[5-(methylamino)pentyl]oct-3-ene-3,6-diamine?
The IUPAC name of (E)-2-methyl-3-N-[5-(methylamino)pentyl]oct-3-ene-3,6-diamine (CID 89209342) is (E)-2-methyl-3-N-[5-(methylamino)pentyl]oct-3-ene-3,6-diamine.
What is the SMILES notation for (E)-2-methyl-3-N-[5-(methylamino)pentyl]oct-3-ene-3,6-diamine?
The canonical SMILES for (E)-2-methyl-3-N-[5-(methylamino)pentyl]oct-3-ene-3,6-diamine is CCC(N)C/C=C(/NCCCCCNC)C(C)C.
What is the InChIKey of (E)-2-methyl-3-N-[5-(methylamino)pentyl]oct-3-ene-3,6-diamine?
The InChIKey is IIJBVDZRTWVSKX-XNTDXEJSSA-N. The full InChI is InChI=1S/C15H33N3/c1-5-14(16)9-10-15(13(2)3)18-12-8-6-7-11-17-4/h10,13-14,17-18H,5-9,11-12,16H2,1-4H3/b15-10+.
What are the key properties of (E)-2-methyl-3-N-[5-(methylamino)pentyl]oct-3-ene-3,6-diamine?
(E)-2-methyl-3-N-[5-(methylamino)pentyl]oct-3-ene-3,6-diamine has a molecular weight of 255.45 g/mol, XLogP of 2.63, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-N-[5-(methylamino)pentyl]oct-3-ene-3,6-diamine is sourced from PubChem (CID 89209342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).