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

C13H17BrN4O — CID 106963881

IUPACN-(2-bromo-5-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
SMILESCCCNCc1nnc(Nc2cc(C)ccc2Br)o1
InChIInChI=1S/C13H17BrN4O/c1-3-6-15-8-12-17-18-13(19-12)16-11-7-9(2)4-5-10(11)14/h4-5,7,15H,3,6,8H2,1-2H3,(H,16,18)
InChIKeyFQPHYLQAURHZGH-UHFFFAOYSA-N
MW325.21 g/mol
LogP3.38
Rot. Bonds6

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

N-(2-bromo-5-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106963881) has the molecular formula C13H17BrN4O and a molecular weight of 325.21 g/mol. Its IUPAC name is N-(2-bromo-5-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-(2-bromo-5-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
PubChem CID106963881
Molecular FormulaC13H17BrN4O
Molecular Weight325.21 g/mol
Exact Mass324.06
IUPAC NameN-(2-bromo-5-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
SMILESCCCNCc1nnc(Nc2cc(C)ccc2Br)o1
InChIInChI=1S/C13H17BrN4O/c1-3-6-15-8-12-17-18-13(19-12)16-11-7-9(2)4-5-10(11)14/h4-5,7,15H,3,6,8H2,1-2H3,(H,16,18)
InChIKeyFQPHYLQAURHZGH-UHFFFAOYSA-N
XLogP3.38
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 53.38
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-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-(2-bromo-4-fluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106968419
N-(2,4-dibromo-5-methoxyphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106965956
N-(4-bromo-2,5-difluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 107608662
N-(2-bromo-5-methylphenyl)-5-[1-(propylamino)ethyl]-1,3,4-oxadiazol-2-amine
CID 106963884
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-(2-bromophenyl)-5-(ethylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106968069
N-(2,5-dimethoxyphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106966664
N-(4-fluoro-3-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106960566
N-[[5-(2,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62138861

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-(2-bromo-5-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine (CID 106963881) is N-(2-bromo-5-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-(2-bromo-5-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-(2-bromo-5-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine is CCCNCc1nnc(Nc2cc(C)ccc2Br)o1.
What is the InChIKey of N-(2-bromo-5-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is FQPHYLQAURHZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O/c1-3-6-15-8-12-17-18-13(19-12)16-11-7-9(2)4-5-10(11)14/h4-5,7,15H,3,6,8H2,1-2H3,(H,16,18).
What are the key properties of N-(2-bromo-5-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine?
N-(2-bromo-5-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 325.21 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106963881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).