N-[[5-(2-bromo-5-iodophenyl)-1,3-oxazol-2-yl]methyl]cyclopropanamine

C13H12BrIN2O — CID 114026663

IUPACN-[[5-(2-bromo-5-iodophenyl)-1,3-oxazol-2-yl]methyl]cyclopropanamine
SMILESBrc1ccc(I)cc1-c1cnc(CNC2CC2)o1
InChIInChI=1S/C13H12BrIN2O/c14-11-4-1-8(15)5-10(11)12-6-17-13(18-12)7-16-9-2-3-9/h1,4-6,9,16H,2-3,7H2
InChIKeyARVFNMIVRILIFL-UHFFFAOYSA-N
MW419.06 g/mol
LogP3.96
Rot. Bonds4

About N-[[5-(2-bromo-5-iodophenyl)-1,3-oxazol-2-yl]methyl]cyclopropanamine

N-[[5-(2-bromo-5-iodophenyl)-1,3-oxazol-2-yl]methyl]cyclopropanamine (PubChem CID 114026663) has the molecular formula C13H12BrIN2O and a molecular weight of 419.06 g/mol. Its IUPAC name is N-[[5-(2-bromo-5-iodophenyl)-1,3-oxazol-2-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[5-(2-bromo-5-iodophenyl)-1,3-oxazol-2-yl]methyl]cyclopropanamine
PubChem CID114026663
Molecular FormulaC13H12BrIN2O
Molecular Weight419.06 g/mol
Exact Mass417.92
IUPAC NameN-[[5-(2-bromo-5-iodophenyl)-1,3-oxazol-2-yl]methyl]cyclopropanamine
SMILESBrc1ccc(I)cc1-c1cnc(CNC2CC2)o1
InChIInChI=1S/C13H12BrIN2O/c14-11-4-1-8(15)5-10(11)12-6-17-13(18-12)7-16-9-2-3-9/h1,4-6,9,16H,2-3,7H2
InChIKeyARVFNMIVRILIFL-UHFFFAOYSA-N
XLogP3.96
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.06
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-bromo-5-iodophenyl)-1,3-oxazol-2-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[5-(2-bromo-5-iodophenyl)-1,3-oxazol-2-yl]methyl]cyclopropanamine (CID 114026663) is N-[[5-(2-bromo-5-iodophenyl)-1,3-oxazol-2-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[5-(2-bromo-5-iodophenyl)-1,3-oxazol-2-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[5-(2-bromo-5-iodophenyl)-1,3-oxazol-2-yl]methyl]cyclopropanamine is Brc1ccc(I)cc1-c1cnc(CNC2CC2)o1.
What is the InChIKey of N-[[5-(2-bromo-5-iodophenyl)-1,3-oxazol-2-yl]methyl]cyclopropanamine?
The InChIKey is ARVFNMIVRILIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrIN2O/c14-11-4-1-8(15)5-10(11)12-6-17-13(18-12)7-16-9-2-3-9/h1,4-6,9,16H,2-3,7H2.
What are the key properties of N-[[5-(2-bromo-5-iodophenyl)-1,3-oxazol-2-yl]methyl]cyclopropanamine?
N-[[5-(2-bromo-5-iodophenyl)-1,3-oxazol-2-yl]methyl]cyclopropanamine has a molecular weight of 419.06 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-bromo-5-iodophenyl)-1,3-oxazol-2-yl]methyl]cyclopropanamine is sourced from PubChem (CID 114026663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).