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

C13H16BrN3O — CID 55039545

IUPACN-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(Cc2ccc(Br)cc2)o1
InChIInChI=1S/C13H16BrN3O/c1-2-7-15-9-13-17-16-12(18-13)8-10-3-5-11(14)6-4-10/h3-6,15H,2,7-9H2,1H3
InChIKeyADUZMAOCPSTMMY-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.92
Rot. Bonds6

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

N-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine (PubChem CID 55039545) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is N-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
PubChem CID55039545
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC NameN-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(Cc2ccc(Br)cc2)o1
InChIInChI=1S/C13H16BrN3O/c1-2-7-15-9-13-17-16-12(18-13)8-10-3-5-11(14)6-4-10/h3-6,15H,2,7-9H2,1H3
InChIKeyADUZMAOCPSTMMY-UHFFFAOYSA-N
XLogP2.92
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine (CID 55039545) is N-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine is CCCNCc1nnc(Cc2ccc(Br)cc2)o1.
What is the InChIKey of N-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The InChIKey is ADUZMAOCPSTMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-2-7-15-9-13-17-16-12(18-13)8-10-3-5-11(14)6-4-10/h3-6,15H,2,7-9H2,1H3.
What are the key properties of N-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
N-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine has a molecular weight of 310.19 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 55039545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).