(E)-4-bromo-N-methylbut-3-en-1-amine

C5H10BrN — CID 20625500

IUPAC(E)-4-bromo-N-methylbut-3-en-1-amine
SMILESCNCC/C=C/Br
InChIInChI=1S/C5H10BrN/c1-7-5-3-2-4-6/h2,4,7H,3,5H2,1H3/b4-2+
InChIKeyUTFYNWLBYSJMQB-DUXPYHPUSA-N
MW164.05 g/mol
LogP1.50
Rot. Bonds3

About (E)-4-bromo-N-methylbut-3-en-1-amine

(E)-4-bromo-N-methylbut-3-en-1-amine (PubChem CID 20625500) has the molecular formula C5H10BrN and a molecular weight of 164.05 g/mol. Its IUPAC name is (E)-4-bromo-N-methylbut-3-en-1-amine.

Molecular Properties

Compound Name(E)-4-bromo-N-methylbut-3-en-1-amine
PubChem CID20625500
Molecular FormulaC5H10BrN
Molecular Weight164.05 g/mol
Exact Mass163.00
IUPAC Name(E)-4-bromo-N-methylbut-3-en-1-amine
SMILESCNCC/C=C/Br
InChIInChI=1S/C5H10BrN/c1-7-5-3-2-4-6/h2,4,7H,3,5H2,1H3/b4-2+
InChIKeyUTFYNWLBYSJMQB-DUXPYHPUSA-N
XLogP1.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.05
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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)-4-bromo-N-methylbut-3-en-1-amine?
The IUPAC name of (E)-4-bromo-N-methylbut-3-en-1-amine (CID 20625500) is (E)-4-bromo-N-methylbut-3-en-1-amine.
What is the SMILES notation for (E)-4-bromo-N-methylbut-3-en-1-amine?
The canonical SMILES for (E)-4-bromo-N-methylbut-3-en-1-amine is CNCC/C=C/Br.
What is the InChIKey of (E)-4-bromo-N-methylbut-3-en-1-amine?
The InChIKey is UTFYNWLBYSJMQB-DUXPYHPUSA-N. The full InChI is InChI=1S/C5H10BrN/c1-7-5-3-2-4-6/h2,4,7H,3,5H2,1H3/b4-2+.
What are the key properties of (E)-4-bromo-N-methylbut-3-en-1-amine?
(E)-4-bromo-N-methylbut-3-en-1-amine has a molecular weight of 164.05 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-bromo-N-methylbut-3-en-1-amine is sourced from PubChem (CID 20625500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).