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

C12H14BrN3O — CID 55039880

IUPACN-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(Cc2ccc(Br)cc2)o1
InChIInChI=1S/C12H14BrN3O/c1-2-14-8-12-16-15-11(17-12)7-9-3-5-10(13)6-4-9/h3-6,14H,2,7-8H2,1H3
InChIKeySTUARYWTPLXSOW-UHFFFAOYSA-N
MW296.17 g/mol
LogP2.53
Rot. Bonds5

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

N-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]ethanamine (PubChem CID 55039880) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is N-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]ethanamine
PubChem CID55039880
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC NameN-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(Cc2ccc(Br)cc2)o1
InChIInChI=1S/C12H14BrN3O/c1-2-14-8-12-16-15-11(17-12)7-9-3-5-10(13)6-4-9/h3-6,14H,2,7-8H2,1H3
InChIKeySTUARYWTPLXSOW-UHFFFAOYSA-N
XLogP2.53
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 71563561
CID 71563561
CID 139226153
CID 139226153
CID 55039129
CID 55039129
CID 55039497
CID 55039497
CID 55039498
CID 55039498
CID 62136688
CID 62136688
CID 62136846
CID 62136846
CID 62137046
CID 62137046
CID 62137375
CID 62137375
CID 62137548
CID 62137548
CID 62137557
CID 62137557
CID 62137589
CID 62137589

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]ethanamine (CID 55039880) is N-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]ethanamine is CCNCc1nnc(Cc2ccc(Br)cc2)o1.
What is the InChIKey of N-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
The InChIKey is STUARYWTPLXSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-2-14-8-12-16-15-11(17-12)7-9-3-5-10(13)6-4-9/h3-6,14H,2,7-8H2,1H3.
What are the key properties of N-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
N-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]ethanamine has a molecular weight of 296.17 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 55039880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).