N-(2,6-dibromo-4-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine

C13H16Br2N4O — CID 106966963

IUPACN-(2,6-dibromo-4-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
SMILESCCCNCc1nnc(Nc2c(Br)cc(C)cc2Br)o1
InChIInChI=1S/C13H16Br2N4O/c1-3-4-16-7-11-18-19-13(20-11)17-12-9(14)5-8(2)6-10(12)15/h5-6,16H,3-4,7H2,1-2H3,(H,17,19)
InChIKeySUCHVZCTDPBBLE-UHFFFAOYSA-N
MW404.11 g/mol
LogP4.15
Rot. Bonds6

About N-(2,6-dibromo-4-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine

N-(2,6-dibromo-4-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106966963) has the molecular formula C13H16Br2N4O and a molecular weight of 404.11 g/mol. Its IUPAC name is N-(2,6-dibromo-4-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-(2,6-dibromo-4-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
PubChem CID106966963
Molecular FormulaC13H16Br2N4O
Molecular Weight404.11 g/mol
Exact Mass401.97
IUPAC NameN-(2,6-dibromo-4-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
SMILESCCCNCc1nnc(Nc2c(Br)cc(C)cc2Br)o1
InChIInChI=1S/C13H16Br2N4O/c1-3-4-16-7-11-18-19-13(20-11)17-12-9(14)5-8(2)6-10(12)15/h5-6,16H,3-4,7H2,1-2H3,(H,17,19)
InChIKeySUCHVZCTDPBBLE-UHFFFAOYSA-N
XLogP4.15
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.11
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromo-5-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106963881
N-(4-bromo-2,5-difluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 107608662
N-(2-bromo-4-fluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106968419
N-(2-fluoro-6-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106965056
N-(2-fluoro-5-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106968490
N-(2,4-dibromo-5-methoxyphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106965956
N-(4-fluoro-3-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106960566
N-(3,4-difluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106967871
N-(3-chloro-5-fluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 107371371
N-(5-bromo-2-methoxyphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106960031
N-[(4-methylphenyl)methyl]-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106968331
N-(4-ethoxyphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106966280

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dibromo-4-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-(2,6-dibromo-4-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine (CID 106966963) is N-(2,6-dibromo-4-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-(2,6-dibromo-4-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-(2,6-dibromo-4-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine is CCCNCc1nnc(Nc2c(Br)cc(C)cc2Br)o1.
What is the InChIKey of N-(2,6-dibromo-4-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is SUCHVZCTDPBBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2N4O/c1-3-4-16-7-11-18-19-13(20-11)17-12-9(14)5-8(2)6-10(12)15/h5-6,16H,3-4,7H2,1-2H3,(H,17,19).
What are the key properties of N-(2,6-dibromo-4-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine?
N-(2,6-dibromo-4-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 404.11 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dibromo-4-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106966963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).