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

C13H16BrN3O2 — CID 115370024

IUPACN-[[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
SMILESCOc1cc(Br)ccc1-c1nnc(CNC(C)C)o1
InChIInChI=1S/C13H16BrN3O2/c1-8(2)15-7-12-16-17-13(19-12)10-5-4-9(14)6-11(10)18-3/h4-6,8,15H,7H2,1-3H3
InChIKeyLDZHWKKKEXUXOO-UHFFFAOYSA-N
MW326.19 g/mol
LogP3.01
Rot. Bonds5

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

N-[[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine (PubChem CID 115370024) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is N-[[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
PubChem CID115370024
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC NameN-[[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
SMILESCOc1cc(Br)ccc1-c1nnc(CNC(C)C)o1
InChIInChI=1S/C13H16BrN3O2/c1-8(2)15-7-12-16-17-13(19-12)10-5-4-9(14)6-11(10)18-3/h4-6,8,15H,7H2,1-3H3
InChIKeyLDZHWKKKEXUXOO-UHFFFAOYSA-N
XLogP3.01
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine with MolForge

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Related Compounds

2-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 113296187
N-[[5-(5-bromo-2-iodophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 114032235
1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 115370032
2-(4-bromo-2-methoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazole
CID 115368709
2-(5-bromo-2-methoxyphenyl)-5-ethyl-1,3,4-oxadiazole
CID 82184372
N-[3-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]propyl]cyclopropanamine
CID 115370031
ethyl 5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619253
3-[5-(4-bromo-2-methoxyphenyl)-1,3-oxazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 115370266
N-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62137383
N-[[4-bromo-2-(2-methoxyphenoxy)phenyl]methyl]propan-2-amine
CID 43283291
N-[[5-[(2-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 62139060
1-[5-(2-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine
CID 104784672

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine (CID 115370024) is N-[[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine is COc1cc(Br)ccc1-c1nnc(CNC(C)C)o1.
What is the InChIKey of N-[[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine?
The InChIKey is LDZHWKKKEXUXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-8(2)15-7-12-16-17-13(19-12)10-5-4-9(14)6-11(10)18-3/h4-6,8,15H,7H2,1-3H3.
What are the key properties of N-[[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine?
N-[[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine has a molecular weight of 326.19 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 115370024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).