(1E,3E)-2-bromo-4-(2-methoxyethoxy)hexa-1,3,5-trien-1-amine

C9H14BrNO2 — CID 89209093

IUPAC(1E,3E)-2-bromo-4-(2-methoxyethoxy)hexa-1,3,5-trien-1-amine
SMILESC=C/C(=C\C(Br)=C/N)OCCOC
InChIInChI=1S/C9H14BrNO2/c1-3-9(6-8(10)7-11)13-5-4-12-2/h3,6-7H,1,4-5,11H2,2H3/b8-7+,9-6+
InChIKeyWXQUIXNNCJLXFP-KHHFIZIMSA-N
MW248.12 g/mol
LogP1.91
Rot. Bonds6

About (1E,3E)-2-bromo-4-(2-methoxyethoxy)hexa-1,3,5-trien-1-amine

(1E,3E)-2-bromo-4-(2-methoxyethoxy)hexa-1,3,5-trien-1-amine (PubChem CID 89209093) has the molecular formula C9H14BrNO2 and a molecular weight of 248.12 g/mol. Its IUPAC name is (1E,3E)-2-bromo-4-(2-methoxyethoxy)hexa-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1E,3E)-2-bromo-4-(2-methoxyethoxy)hexa-1,3,5-trien-1-amine
PubChem CID89209093
Molecular FormulaC9H14BrNO2
Molecular Weight248.12 g/mol
Exact Mass247.02
IUPAC Name(1E,3E)-2-bromo-4-(2-methoxyethoxy)hexa-1,3,5-trien-1-amine
SMILESC=C/C(=C\C(Br)=C/N)OCCOC
InChIInChI=1S/C9H14BrNO2/c1-3-9(6-8(10)7-11)13-5-4-12-2/h3,6-7H,1,4-5,11H2,2H3/b8-7+,9-6+
InChIKeyWXQUIXNNCJLXFP-KHHFIZIMSA-N
XLogP1.91
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.12
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-2-bromo-4-(2-methoxyethoxy)hexa-1,3,5-trien-1-amine?
The IUPAC name of (1E,3E)-2-bromo-4-(2-methoxyethoxy)hexa-1,3,5-trien-1-amine (CID 89209093) is (1E,3E)-2-bromo-4-(2-methoxyethoxy)hexa-1,3,5-trien-1-amine.
What is the SMILES notation for (1E,3E)-2-bromo-4-(2-methoxyethoxy)hexa-1,3,5-trien-1-amine?
The canonical SMILES for (1E,3E)-2-bromo-4-(2-methoxyethoxy)hexa-1,3,5-trien-1-amine is C=C/C(=C\C(Br)=C/N)OCCOC.
What is the InChIKey of (1E,3E)-2-bromo-4-(2-methoxyethoxy)hexa-1,3,5-trien-1-amine?
The InChIKey is WXQUIXNNCJLXFP-KHHFIZIMSA-N. The full InChI is InChI=1S/C9H14BrNO2/c1-3-9(6-8(10)7-11)13-5-4-12-2/h3,6-7H,1,4-5,11H2,2H3/b8-7+,9-6+.
What are the key properties of (1E,3E)-2-bromo-4-(2-methoxyethoxy)hexa-1,3,5-trien-1-amine?
(1E,3E)-2-bromo-4-(2-methoxyethoxy)hexa-1,3,5-trien-1-amine has a molecular weight of 248.12 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-2-bromo-4-(2-methoxyethoxy)hexa-1,3,5-trien-1-amine is sourced from PubChem (CID 89209093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).