N-[[5-(5-bromo-2-iodophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine

C12H13BrIN3O — CID 114032235

IUPACN-[[5-(5-bromo-2-iodophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nnc(-c2cc(Br)ccc2I)o1
InChIInChI=1S/C12H13BrIN3O/c1-7(2)15-6-11-16-17-12(18-11)9-5-8(13)3-4-10(9)14/h3-5,7,15H,6H2,1-2H3
InChIKeyYKXJGNBHLJAYQC-UHFFFAOYSA-N
MW422.06 g/mol
LogP3.60
Rot. Bonds4

About N-[[5-(5-bromo-2-iodophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine

N-[[5-(5-bromo-2-iodophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine (PubChem CID 114032235) has the molecular formula C12H13BrIN3O and a molecular weight of 422.06 g/mol. Its IUPAC name is N-[[5-(5-bromo-2-iodophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(5-bromo-2-iodophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
PubChem CID114032235
Molecular FormulaC12H13BrIN3O
Molecular Weight422.06 g/mol
Exact Mass420.93
IUPAC NameN-[[5-(5-bromo-2-iodophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nnc(-c2cc(Br)ccc2I)o1
InChIInChI=1S/C12H13BrIN3O/c1-7(2)15-6-11-16-17-12(18-11)9-5-8(13)3-4-10(9)14/h3-5,7,15H,6H2,1-2H3
InChIKeyYKXJGNBHLJAYQC-UHFFFAOYSA-N
XLogP3.60
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.06
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 115370024
N-[[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 62138872
N-[[5-(2,5-dibromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 114375442
N-[[5-(2,3-difluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 62661463
N-(5-bromo-2-chlorophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106960704
N-[[5-(3,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 62136857
N-[[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 62278238
N-[[5-(1H-pyrazol-5-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 63078756
N-[1-(4-bromophenyl)ethyl]-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106971273
N-[[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 79205528
2-(5-bromo-2-methoxyphenyl)-5-ethyl-1,3,4-oxadiazole
CID 82184372
N-[[5-(1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 62138314

Frequently Asked Questions

What is the IUPAC name of N-[[5-(5-bromo-2-iodophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-(5-bromo-2-iodophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine (CID 114032235) is N-[[5-(5-bromo-2-iodophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(5-bromo-2-iodophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-(5-bromo-2-iodophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine is CC(C)NCc1nnc(-c2cc(Br)ccc2I)o1.
What is the InChIKey of N-[[5-(5-bromo-2-iodophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine?
The InChIKey is YKXJGNBHLJAYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrIN3O/c1-7(2)15-6-11-16-17-12(18-11)9-5-8(13)3-4-10(9)14/h3-5,7,15H,6H2,1-2H3.
What are the key properties of N-[[5-(5-bromo-2-iodophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine?
N-[[5-(5-bromo-2-iodophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine has a molecular weight of 422.06 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(5-bromo-2-iodophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 114032235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).