N-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N,3-dimethylaniline

C17H16BrN3O — CID 6625048

IUPACN-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N,3-dimethylaniline
SMILESCc1cccc(N(C)Cc2nnc(-c3cccc(Br)c3)o2)c1
InChIInChI=1S/C17H16BrN3O/c1-12-5-3-8-15(9-12)21(2)11-16-19-20-17(22-16)13-6-4-7-14(18)10-13/h3-10H,11H2,1-2H3
InChIKeyVMPDOZOCHSKDGH-UHFFFAOYSA-N
MW358.24 g/mol
LogP4.44
Rot. Bonds4

About N-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N,3-dimethylaniline

N-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N,3-dimethylaniline (PubChem CID 6625048) has the molecular formula C17H16BrN3O and a molecular weight of 358.24 g/mol. Its IUPAC name is N-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N,3-dimethylaniline.

Molecular Properties

Compound NameN-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N,3-dimethylaniline
PubChem CID6625048
Molecular FormulaC17H16BrN3O
Molecular Weight358.24 g/mol
Exact Mass357.05
IUPAC NameN-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N,3-dimethylaniline
SMILESCc1cccc(N(C)Cc2nnc(-c3cccc(Br)c3)o2)c1
InChIInChI=1S/C17H16BrN3O/c1-12-5-3-8-15(9-12)21(2)11-16-19-20-17(22-16)13-6-4-7-14(18)10-13/h3-10H,11H2,1-2H3
InChIKeyVMPDOZOCHSKDGH-UHFFFAOYSA-N
XLogP4.44
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N,3-dimethylaniline?
The IUPAC name of N-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N,3-dimethylaniline (CID 6625048) is N-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N,3-dimethylaniline.
What is the SMILES notation for N-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N,3-dimethylaniline?
The canonical SMILES for N-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N,3-dimethylaniline is Cc1cccc(N(C)Cc2nnc(-c3cccc(Br)c3)o2)c1.
What is the InChIKey of N-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N,3-dimethylaniline?
The InChIKey is VMPDOZOCHSKDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O/c1-12-5-3-8-15(9-12)21(2)11-16-19-20-17(22-16)13-6-4-7-14(18)10-13/h3-10H,11H2,1-2H3.
What are the key properties of N-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N,3-dimethylaniline?
N-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N,3-dimethylaniline has a molecular weight of 358.24 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N,3-dimethylaniline is sourced from PubChem (CID 6625048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).