(E)-3-bromo-4-[3-(methylamino)propyliminomethyl]oct-4-en-1-amine

C13H26BrN3 — CID 134177610

IUPAC(E)-3-bromo-4-[3-(methylamino)propyliminomethyl]oct-4-en-1-amine
SMILESCCC/C=C(\C=N\CCCNC)C(Br)CCN
InChIInChI=1S/C13H26BrN3/c1-3-4-6-12(13(14)7-8-15)11-17-10-5-9-16-2/h6,11,13,16H,3-5,7-10,15H2,1-2H3/b12-6+,17-11+
InChIKeyQAUDJYZPMGFAQQ-IRWMSUPXSA-N
MW304.28 g/mol
LogP2.51
Rot. Bonds10

About (E)-3-bromo-4-[3-(methylamino)propyliminomethyl]oct-4-en-1-amine

(E)-3-bromo-4-[3-(methylamino)propyliminomethyl]oct-4-en-1-amine (PubChem CID 134177610) has the molecular formula C13H26BrN3 and a molecular weight of 304.28 g/mol. Its IUPAC name is (E)-3-bromo-4-[3-(methylamino)propyliminomethyl]oct-4-en-1-amine.

Molecular Properties

Compound Name(E)-3-bromo-4-[3-(methylamino)propyliminomethyl]oct-4-en-1-amine
PubChem CID134177610
Molecular FormulaC13H26BrN3
Molecular Weight304.28 g/mol
Exact Mass303.13
IUPAC Name(E)-3-bromo-4-[3-(methylamino)propyliminomethyl]oct-4-en-1-amine
SMILESCCC/C=C(\C=N\CCCNC)C(Br)CCN
InChIInChI=1S/C13H26BrN3/c1-3-4-6-12(13(14)7-8-15)11-17-10-5-9-16-2/h6,11,13,16H,3-5,7-10,15H2,1-2H3/b12-6+,17-11+
InChIKeyQAUDJYZPMGFAQQ-IRWMSUPXSA-N
XLogP2.51
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-bromo-4-[3-(methylamino)propyliminomethyl]oct-4-en-1-amine?
The IUPAC name of (E)-3-bromo-4-[3-(methylamino)propyliminomethyl]oct-4-en-1-amine (CID 134177610) is (E)-3-bromo-4-[3-(methylamino)propyliminomethyl]oct-4-en-1-amine.
What is the SMILES notation for (E)-3-bromo-4-[3-(methylamino)propyliminomethyl]oct-4-en-1-amine?
The canonical SMILES for (E)-3-bromo-4-[3-(methylamino)propyliminomethyl]oct-4-en-1-amine is CCC/C=C(\C=N\CCCNC)C(Br)CCN.
What is the InChIKey of (E)-3-bromo-4-[3-(methylamino)propyliminomethyl]oct-4-en-1-amine?
The InChIKey is QAUDJYZPMGFAQQ-IRWMSUPXSA-N. The full InChI is InChI=1S/C13H26BrN3/c1-3-4-6-12(13(14)7-8-15)11-17-10-5-9-16-2/h6,11,13,16H,3-5,7-10,15H2,1-2H3/b12-6+,17-11+.
What are the key properties of (E)-3-bromo-4-[3-(methylamino)propyliminomethyl]oct-4-en-1-amine?
(E)-3-bromo-4-[3-(methylamino)propyliminomethyl]oct-4-en-1-amine has a molecular weight of 304.28 g/mol, XLogP of 2.51, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-bromo-4-[3-(methylamino)propyliminomethyl]oct-4-en-1-amine is sourced from PubChem (CID 134177610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).