N-[[5-(5-bromo-2-iodophenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine

C13H12BrIN2O — CID 114032303

IUPACN-[[5-(5-bromo-2-iodophenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine
SMILESBrc1ccc(I)c(-c2ocnc2CNC2CC2)c1
InChIInChI=1S/C13H12BrIN2O/c14-8-1-4-11(15)10(5-8)13-12(17-7-18-13)6-16-9-2-3-9/h1,4-5,7,9,16H,2-3,6H2
InChIKeyCVXJDMAZMXGBJI-UHFFFAOYSA-N
MW419.06 g/mol
LogP3.96
Rot. Bonds4

About N-[[5-(5-bromo-2-iodophenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine

N-[[5-(5-bromo-2-iodophenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine (PubChem CID 114032303) has the molecular formula C13H12BrIN2O and a molecular weight of 419.06 g/mol. Its IUPAC name is N-[[5-(5-bromo-2-iodophenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[5-(5-bromo-2-iodophenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine
PubChem CID114032303
Molecular FormulaC13H12BrIN2O
Molecular Weight419.06 g/mol
Exact Mass417.92
IUPAC NameN-[[5-(5-bromo-2-iodophenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine
SMILESBrc1ccc(I)c(-c2ocnc2CNC2CC2)c1
InChIInChI=1S/C13H12BrIN2O/c14-8-1-4-11(15)10(5-8)13-12(17-7-18-13)6-16-9-2-3-9/h1,4-5,7,9,16H,2-3,6H2
InChIKeyCVXJDMAZMXGBJI-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'}

Analyze N-[[5-(5-bromo-2-iodophenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[5-(5-bromo-2-methylphenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine
CID 79146134
N-[[5-(2-bromofuran-3-yl)-1,3-oxazol-4-yl]methyl]cyclopropanamine
CID 106856519
N-[[5-(2-bromophenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine
CID 79145567
N-[[5-(2-bromo-5-methoxyphenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine
CID 79144718
N-[[5-(4-bromo-3-fluorophenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine
CID 79146129
N-[[5-(3-bromo-4-methylphenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine
CID 81487884
N-[[5-(5-iodothiophen-3-yl)-1,3-oxazol-4-yl]methyl]cyclopropanamine
CID 79690662
N-[[5-(2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine
CID 79145568
N-[[5-(2,3-dimethoxyphenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine
CID 79146136
N-[[5-(4-bromo-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]ethanamine
CID 113296266
N-[[5-(2,4-dibromophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine
CID 114019049
N-[[5-(3-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine
CID 79145659

Frequently Asked Questions

What is the IUPAC name of N-[[5-(5-bromo-2-iodophenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[5-(5-bromo-2-iodophenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine (CID 114032303) is N-[[5-(5-bromo-2-iodophenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[5-(5-bromo-2-iodophenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[5-(5-bromo-2-iodophenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine is Brc1ccc(I)c(-c2ocnc2CNC2CC2)c1.
What is the InChIKey of N-[[5-(5-bromo-2-iodophenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine?
The InChIKey is CVXJDMAZMXGBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrIN2O/c14-8-1-4-11(15)10(5-8)13-12(17-7-18-13)6-16-9-2-3-9/h1,4-5,7,9,16H,2-3,6H2.
What are the key properties of N-[[5-(5-bromo-2-iodophenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine?
N-[[5-(5-bromo-2-iodophenyl)-1,3-oxazol-4-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-(5-bromo-2-iodophenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine is sourced from PubChem (CID 114032303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).