1-[2-bromo-4-(2-methylimidazol-1-yl)phenyl]propan-2-amine

C13H16BrN3 — CID 114061019

IUPAC1-[2-bromo-4-(2-methylimidazol-1-yl)phenyl]propan-2-amine
SMILESCc1nccn1-c1ccc(CC(C)N)c(Br)c1
InChIInChI=1S/C13H16BrN3/c1-9(15)7-11-3-4-12(8-13(11)14)17-6-5-16-10(17)2/h3-6,8-9H,7,15H2,1-2H3
InChIKeyDGAMOSXXIYJZPX-UHFFFAOYSA-N
MW294.20 g/mol
LogP2.83
Rot. Bonds3

About 1-[2-bromo-4-(2-methylimidazol-1-yl)phenyl]propan-2-amine

1-[2-bromo-4-(2-methylimidazol-1-yl)phenyl]propan-2-amine (PubChem CID 114061019) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 1-[2-bromo-4-(2-methylimidazol-1-yl)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[2-bromo-4-(2-methylimidazol-1-yl)phenyl]propan-2-amine
PubChem CID114061019
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name1-[2-bromo-4-(2-methylimidazol-1-yl)phenyl]propan-2-amine
SMILESCc1nccn1-c1ccc(CC(C)N)c(Br)c1
InChIInChI=1S/C13H16BrN3/c1-9(15)7-11-3-4-12(8-13(11)14)17-6-5-16-10(17)2/h3-6,8-9H,7,15H2,1-2H3
InChIKeyDGAMOSXXIYJZPX-UHFFFAOYSA-N
XLogP2.83
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-(2-methylimidazol-1-yl)phenyl]propan-2-amine?
The IUPAC name of 1-[2-bromo-4-(2-methylimidazol-1-yl)phenyl]propan-2-amine (CID 114061019) is 1-[2-bromo-4-(2-methylimidazol-1-yl)phenyl]propan-2-amine.
What is the SMILES notation for 1-[2-bromo-4-(2-methylimidazol-1-yl)phenyl]propan-2-amine?
The canonical SMILES for 1-[2-bromo-4-(2-methylimidazol-1-yl)phenyl]propan-2-amine is Cc1nccn1-c1ccc(CC(C)N)c(Br)c1.
What is the InChIKey of 1-[2-bromo-4-(2-methylimidazol-1-yl)phenyl]propan-2-amine?
The InChIKey is DGAMOSXXIYJZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c1-9(15)7-11-3-4-12(8-13(11)14)17-6-5-16-10(17)2/h3-6,8-9H,7,15H2,1-2H3.
What are the key properties of 1-[2-bromo-4-(2-methylimidazol-1-yl)phenyl]propan-2-amine?
1-[2-bromo-4-(2-methylimidazol-1-yl)phenyl]propan-2-amine has a molecular weight of 294.20 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-(2-methylimidazol-1-yl)phenyl]propan-2-amine is sourced from PubChem (CID 114061019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).