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

C13H16Br2N4O2 — CID 106965956

IUPACN-(2,4-dibromo-5-methoxyphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
SMILESCCCNCc1nnc(Nc2cc(OC)c(Br)cc2Br)o1
InChIInChI=1S/C13H16Br2N4O2/c1-3-4-16-7-12-18-19-13(21-12)17-10-6-11(20-2)9(15)5-8(10)14/h5-6,16H,3-4,7H2,1-2H3,(H,17,19)
InChIKeyITIAAULWAVGXBO-UHFFFAOYSA-N
MW420.11 g/mol
LogP3.85
Rot. Bonds7

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

N-(2,4-dibromo-5-methoxyphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106965956) has the molecular formula C13H16Br2N4O2 and a molecular weight of 420.11 g/mol. Its IUPAC name is N-(2,4-dibromo-5-methoxyphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-(2,4-dibromo-5-methoxyphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
PubChem CID106965956
Molecular FormulaC13H16Br2N4O2
Molecular Weight420.11 g/mol
Exact Mass417.96
IUPAC NameN-(2,4-dibromo-5-methoxyphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
SMILESCCCNCc1nnc(Nc2cc(OC)c(Br)cc2Br)o1
InChIInChI=1S/C13H16Br2N4O2/c1-3-4-16-7-12-18-19-13(21-12)17-10-6-11(20-2)9(15)5-8(10)14/h5-6,16H,3-4,7H2,1-2H3,(H,17,19)
InChIKeyITIAAULWAVGXBO-UHFFFAOYSA-N
XLogP3.85
TPSA72.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.11
LogP ≤ 53.85
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-(5-bromo-2-methoxyphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106960031
N-(2,5-dimethoxyphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106966664
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-(2,6-dibromo-4-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106966963
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-(3,4-dimethoxyphenyl)-5-(ethylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106966611
N-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62137383
N-(2-bromophenyl)-5-(ethylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106968069
N-(3,4-difluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106967871

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dibromo-5-methoxyphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-(2,4-dibromo-5-methoxyphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine (CID 106965956) is N-(2,4-dibromo-5-methoxyphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-(2,4-dibromo-5-methoxyphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-(2,4-dibromo-5-methoxyphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine is CCCNCc1nnc(Nc2cc(OC)c(Br)cc2Br)o1.
What is the InChIKey of N-(2,4-dibromo-5-methoxyphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is ITIAAULWAVGXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2N4O2/c1-3-4-16-7-12-18-19-13(21-12)17-10-6-11(20-2)9(15)5-8(10)14/h5-6,16H,3-4,7H2,1-2H3,(H,17,19).
What are the key properties of N-(2,4-dibromo-5-methoxyphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine?
N-(2,4-dibromo-5-methoxyphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 420.11 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dibromo-5-methoxyphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106965956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).