(1E,3E)-1-bromo-4-ethenyl-N'-(2-methoxyethyl)penta-1,3-diene-1,5-diamine

C10H17BrN2O — CID 89202334

IUPAC(1E,3E)-1-bromo-4-ethenyl-N'-(2-methoxyethyl)penta-1,3-diene-1,5-diamine
SMILESC=C/C(=C\C=C(/N)Br)CNCCOC
InChIInChI=1S/C10H17BrN2O/c1-3-9(4-5-10(11)12)8-13-6-7-14-2/h3-5,13H,1,6-8,12H2,2H3/b9-4+,10-5-
InChIKeyBZWRGVZVFJRRGU-FTBRZUGYSA-N
MW261.16 g/mol
LogP1.53
Rot. Bonds7

About (1E,3E)-1-bromo-4-ethenyl-N'-(2-methoxyethyl)penta-1,3-diene-1,5-diamine

(1E,3E)-1-bromo-4-ethenyl-N'-(2-methoxyethyl)penta-1,3-diene-1,5-diamine (PubChem CID 89202334) has the molecular formula C10H17BrN2O and a molecular weight of 261.16 g/mol. Its IUPAC name is (1E,3E)-1-bromo-4-ethenyl-N'-(2-methoxyethyl)penta-1,3-diene-1,5-diamine.

Molecular Properties

Compound Name(1E,3E)-1-bromo-4-ethenyl-N'-(2-methoxyethyl)penta-1,3-diene-1,5-diamine
PubChem CID89202334
Molecular FormulaC10H17BrN2O
Molecular Weight261.16 g/mol
Exact Mass260.05
IUPAC Name(1E,3E)-1-bromo-4-ethenyl-N'-(2-methoxyethyl)penta-1,3-diene-1,5-diamine
SMILESC=C/C(=C\C=C(/N)Br)CNCCOC
InChIInChI=1S/C10H17BrN2O/c1-3-9(4-5-10(11)12)8-13-6-7-14-2/h3-5,13H,1,6-8,12H2,2H3/b9-4+,10-5-
InChIKeyBZWRGVZVFJRRGU-FTBRZUGYSA-N
XLogP1.53
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.16
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-1-bromo-4-ethenyl-N'-(2-methoxyethyl)penta-1,3-diene-1,5-diamine?
The IUPAC name of (1E,3E)-1-bromo-4-ethenyl-N'-(2-methoxyethyl)penta-1,3-diene-1,5-diamine (CID 89202334) is (1E,3E)-1-bromo-4-ethenyl-N'-(2-methoxyethyl)penta-1,3-diene-1,5-diamine.
What is the SMILES notation for (1E,3E)-1-bromo-4-ethenyl-N'-(2-methoxyethyl)penta-1,3-diene-1,5-diamine?
The canonical SMILES for (1E,3E)-1-bromo-4-ethenyl-N'-(2-methoxyethyl)penta-1,3-diene-1,5-diamine is C=C/C(=C\C=C(/N)Br)CNCCOC.
What is the InChIKey of (1E,3E)-1-bromo-4-ethenyl-N'-(2-methoxyethyl)penta-1,3-diene-1,5-diamine?
The InChIKey is BZWRGVZVFJRRGU-FTBRZUGYSA-N. The full InChI is InChI=1S/C10H17BrN2O/c1-3-9(4-5-10(11)12)8-13-6-7-14-2/h3-5,13H,1,6-8,12H2,2H3/b9-4+,10-5-.
What are the key properties of (1E,3E)-1-bromo-4-ethenyl-N'-(2-methoxyethyl)penta-1,3-diene-1,5-diamine?
(1E,3E)-1-bromo-4-ethenyl-N'-(2-methoxyethyl)penta-1,3-diene-1,5-diamine has a molecular weight of 261.16 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1-bromo-4-ethenyl-N'-(2-methoxyethyl)penta-1,3-diene-1,5-diamine is sourced from PubChem (CID 89202334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).