(E)-3-[3-bromo-4-(2-methylimidazol-1-yl)phenyl]prop-2-en-1-amine

C13H14BrN3 — CID 117471754

IUPAC(E)-3-[3-bromo-4-(2-methylimidazol-1-yl)phenyl]prop-2-en-1-amine
SMILESCc1nccn1-c1ccc(/C=C/CN)cc1Br
InChIInChI=1S/C13H14BrN3/c1-10-16-7-8-17(10)13-5-4-11(3-2-6-15)9-12(13)14/h2-5,7-9H,6,15H2,1H3/b3-2+
InChIKeyAIMQOINGLPPWAQ-NSCUHMNNSA-N
MW292.18 g/mol
LogP2.92
Rot. Bonds3

About (E)-3-[3-bromo-4-(2-methylimidazol-1-yl)phenyl]prop-2-en-1-amine

(E)-3-[3-bromo-4-(2-methylimidazol-1-yl)phenyl]prop-2-en-1-amine (PubChem CID 117471754) has the molecular formula C13H14BrN3 and a molecular weight of 292.18 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-(2-methylimidazol-1-yl)phenyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-[3-bromo-4-(2-methylimidazol-1-yl)phenyl]prop-2-en-1-amine
PubChem CID117471754
Molecular FormulaC13H14BrN3
Molecular Weight292.18 g/mol
Exact Mass291.04
IUPAC Name(E)-3-[3-bromo-4-(2-methylimidazol-1-yl)phenyl]prop-2-en-1-amine
SMILESCc1nccn1-c1ccc(/C=C/CN)cc1Br
InChIInChI=1S/C13H14BrN3/c1-10-16-7-8-17(10)13-5-4-11(3-2-6-15)9-12(13)14/h2-5,7-9H,6,15H2,1H3/b3-2+
InChIKeyAIMQOINGLPPWAQ-NSCUHMNNSA-N
XLogP2.92
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-4-(2-methylimidazol-1-yl)phenyl]prop-2-en-1-amine?
The IUPAC name of (E)-3-[3-bromo-4-(2-methylimidazol-1-yl)phenyl]prop-2-en-1-amine (CID 117471754) is (E)-3-[3-bromo-4-(2-methylimidazol-1-yl)phenyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-[3-bromo-4-(2-methylimidazol-1-yl)phenyl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-[3-bromo-4-(2-methylimidazol-1-yl)phenyl]prop-2-en-1-amine is Cc1nccn1-c1ccc(/C=C/CN)cc1Br.
What is the InChIKey of (E)-3-[3-bromo-4-(2-methylimidazol-1-yl)phenyl]prop-2-en-1-amine?
The InChIKey is AIMQOINGLPPWAQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H14BrN3/c1-10-16-7-8-17(10)13-5-4-11(3-2-6-15)9-12(13)14/h2-5,7-9H,6,15H2,1H3/b3-2+.
What are the key properties of (E)-3-[3-bromo-4-(2-methylimidazol-1-yl)phenyl]prop-2-en-1-amine?
(E)-3-[3-bromo-4-(2-methylimidazol-1-yl)phenyl]prop-2-en-1-amine has a molecular weight of 292.18 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-bromo-4-(2-methylimidazol-1-yl)phenyl]prop-2-en-1-amine is sourced from PubChem (CID 117471754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).