(1E,3E)-3-bromo-2-ethyl-N-methylhexa-1,3,5-trien-1-amine

C9H14BrN — CID 170049431

IUPAC(1E,3E)-3-bromo-2-ethyl-N-methylhexa-1,3,5-trien-1-amine
SMILESC=C/C=C(Br)\C(=C\NC)CC
InChIInChI=1S/C9H14BrN/c1-4-6-9(10)8(5-2)7-11-3/h4,6-7,11H,1,5H2,2-3H3/b8-7+,9-6+
InChIKeyZWLVOVJVTIYXAZ-KHHFIZIMSA-N
MW216.12 g/mol
LogP2.96
Rot. Bonds4

About (1E,3E)-3-bromo-2-ethyl-N-methylhexa-1,3,5-trien-1-amine

(1E,3E)-3-bromo-2-ethyl-N-methylhexa-1,3,5-trien-1-amine (PubChem CID 170049431) has the molecular formula C9H14BrN and a molecular weight of 216.12 g/mol. Its IUPAC name is (1E,3E)-3-bromo-2-ethyl-N-methylhexa-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1E,3E)-3-bromo-2-ethyl-N-methylhexa-1,3,5-trien-1-amine
PubChem CID170049431
Molecular FormulaC9H14BrN
Molecular Weight216.12 g/mol
Exact Mass215.03
IUPAC Name(1E,3E)-3-bromo-2-ethyl-N-methylhexa-1,3,5-trien-1-amine
SMILESC=C/C=C(Br)\C(=C\NC)CC
InChIInChI=1S/C9H14BrN/c1-4-6-9(10)8(5-2)7-11-3/h4,6-7,11H,1,5H2,2-3H3/b8-7+,9-6+
InChIKeyZWLVOVJVTIYXAZ-KHHFIZIMSA-N
XLogP2.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.12
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-3-bromo-2-ethyl-N-methylhexa-1,3,5-trien-1-amine?
The IUPAC name of (1E,3E)-3-bromo-2-ethyl-N-methylhexa-1,3,5-trien-1-amine (CID 170049431) is (1E,3E)-3-bromo-2-ethyl-N-methylhexa-1,3,5-trien-1-amine.
What is the SMILES notation for (1E,3E)-3-bromo-2-ethyl-N-methylhexa-1,3,5-trien-1-amine?
The canonical SMILES for (1E,3E)-3-bromo-2-ethyl-N-methylhexa-1,3,5-trien-1-amine is C=C/C=C(Br)\C(=C\NC)CC.
What is the InChIKey of (1E,3E)-3-bromo-2-ethyl-N-methylhexa-1,3,5-trien-1-amine?
The InChIKey is ZWLVOVJVTIYXAZ-KHHFIZIMSA-N. The full InChI is InChI=1S/C9H14BrN/c1-4-6-9(10)8(5-2)7-11-3/h4,6-7,11H,1,5H2,2-3H3/b8-7+,9-6+.
What are the key properties of (1E,3E)-3-bromo-2-ethyl-N-methylhexa-1,3,5-trien-1-amine?
(1E,3E)-3-bromo-2-ethyl-N-methylhexa-1,3,5-trien-1-amine has a molecular weight of 216.12 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-3-bromo-2-ethyl-N-methylhexa-1,3,5-trien-1-amine is sourced from PubChem (CID 170049431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).