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

C12H14BrN3O — CID 55039847

IUPAC1-[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine
SMILESCNC(C)c1nnc(Cc2ccc(Br)cc2)o1
InChIInChI=1S/C12H14BrN3O/c1-8(14-2)12-16-15-11(17-12)7-9-3-5-10(13)6-4-9/h3-6,8,14H,7H2,1-2H3
InChIKeyQLWWDIXMXZZQTG-UHFFFAOYSA-N
MW296.17 g/mol
LogP2.70
Rot. Bonds4

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

1-[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine (PubChem CID 55039847) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 1-[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine
PubChem CID55039847
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name1-[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine
SMILESCNC(C)c1nnc(Cc2ccc(Br)cc2)o1
InChIInChI=1S/C12H14BrN3O/c1-8(14-2)12-16-15-11(17-12)7-9-3-5-10(13)6-4-9/h3-6,8,14H,7H2,1-2H3
InChIKeyQLWWDIXMXZZQTG-UHFFFAOYSA-N
XLogP2.70
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine?
The IUPAC name of 1-[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine (CID 55039847) is 1-[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine.
What is the SMILES notation for 1-[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine?
The canonical SMILES for 1-[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine is CNC(C)c1nnc(Cc2ccc(Br)cc2)o1.
What is the InChIKey of 1-[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine?
The InChIKey is QLWWDIXMXZZQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-8(14-2)12-16-15-11(17-12)7-9-3-5-10(13)6-4-9/h3-6,8,14H,7H2,1-2H3.
What are the key properties of 1-[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine?
1-[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine has a molecular weight of 296.17 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine is sourced from PubChem (CID 55039847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).