N-(5-bromo-2-methoxyphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine

C13H17BrN4O2 — CID 106960031

IUPACN-(5-bromo-2-methoxyphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
SMILESCCCNCc1nnc(Nc2cc(Br)ccc2OC)o1
InChIInChI=1S/C13H17BrN4O2/c1-3-6-15-8-12-17-18-13(20-12)16-10-7-9(14)4-5-11(10)19-2/h4-5,7,15H,3,6,8H2,1-2H3,(H,16,18)
InChIKeyVZZLTKRHHPBZMS-UHFFFAOYSA-N
MW341.21 g/mol
LogP3.08
Rot. Bonds7

About N-(5-bromo-2-methoxyphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine

N-(5-bromo-2-methoxyphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106960031) has the molecular formula C13H17BrN4O2 and a molecular weight of 341.21 g/mol. Its IUPAC name is N-(5-bromo-2-methoxyphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-(5-bromo-2-methoxyphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
PubChem CID106960031
Molecular FormulaC13H17BrN4O2
Molecular Weight341.21 g/mol
Exact Mass340.05
IUPAC NameN-(5-bromo-2-methoxyphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
SMILESCCCNCc1nnc(Nc2cc(Br)ccc2OC)o1
InChIInChI=1S/C13H17BrN4O2/c1-3-6-15-8-12-17-18-13(20-12)16-10-7-9(14)4-5-11(10)19-2/h4-5,7,15H,3,6,8H2,1-2H3,(H,16,18)
InChIKeyVZZLTKRHHPBZMS-UHFFFAOYSA-N
XLogP3.08
TPSA72.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-dimethoxyphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106966664
N-(2,4-dibromo-5-methoxyphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106965956
2-N-(5-bromo-2-methoxyphenyl)-1,3,4-oxadiazole-2,5-diamine
CID 103436922
N-(2-bromo-5-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106963881
N-(2-bromo-4-fluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106968419
N-(4-bromo-2,5-difluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 107608662
N-[[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62137567
N-(2-fluoro-5-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106968490
N-(2,6-dibromo-4-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106966963
N-(3,4-dimethoxyphenyl)-5-(ethylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106966611
N-(5-bromo-2-chlorophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106960704
N-[[5-(4-bromo-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62137390

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methoxyphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-(5-bromo-2-methoxyphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine (CID 106960031) is N-(5-bromo-2-methoxyphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-(5-bromo-2-methoxyphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-(5-bromo-2-methoxyphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine is CCCNCc1nnc(Nc2cc(Br)ccc2OC)o1.
What is the InChIKey of N-(5-bromo-2-methoxyphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is VZZLTKRHHPBZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O2/c1-3-6-15-8-12-17-18-13(20-12)16-10-7-9(14)4-5-11(10)19-2/h4-5,7,15H,3,6,8H2,1-2H3,(H,16,18).
What are the key properties of N-(5-bromo-2-methoxyphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine?
N-(5-bromo-2-methoxyphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 341.21 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-methoxyphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106960031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).