N-(3-bromo-4-methylphenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine

C13H17BrN4O2 — CID 106961468

IUPACN-(3-bromo-4-methylphenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
SMILESCOCCNCc1nnc(Nc2ccc(C)c(Br)c2)o1
InChIInChI=1S/C13H17BrN4O2/c1-9-3-4-10(7-11(9)14)16-13-18-17-12(20-13)8-15-5-6-19-2/h3-4,7,15H,5-6,8H2,1-2H3,(H,16,18)
InChIKeyKDAKUFIREIGLOK-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.62
Rot. Bonds7

About N-(3-bromo-4-methylphenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine

N-(3-bromo-4-methylphenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine (PubChem CID 106961468) has the molecular formula C13H17BrN4O2 and a molecular weight of 341.21 g/mol. Its IUPAC name is N-(3-bromo-4-methylphenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-(3-bromo-4-methylphenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
PubChem CID106961468
Molecular FormulaC13H17BrN4O2
Molecular Weight341.21 g/mol
Exact Mass340.05
IUPAC NameN-(3-bromo-4-methylphenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
SMILESCOCCNCc1nnc(Nc2ccc(C)c(Br)c2)o1
InChIInChI=1S/C13H17BrN4O2/c1-9-3-4-10(7-11(9)14)16-13-18-17-12(20-13)8-15-5-6-19-2/h3-4,7,15H,5-6,8H2,1-2H3,(H,16,18)
InChIKeyKDAKUFIREIGLOK-UHFFFAOYSA-N
XLogP2.62
TPSA72.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dimethylphenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106967269
N-(4-bromo-3,5-dimethylphenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 107581539
N-(4-ethylphenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106968230
N-(3-ethylphenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106968324
N-(4-bromo-2,6-dichlorophenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106966991
N-(2-bromo-4,6-difluorophenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106968551
N-(5-chloro-2-fluorophenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106968952
N-(4-bromo-3-methylphenyl)-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106966586
N-[(4-bromophenyl)methyl]-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106968346
5-[(2-methoxyethylamino)methyl]-N-(2,4,6-trifluorophenyl)-1,3,4-oxadiazol-2-amine
CID 106962501
N-(2,6-difluorophenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106968469
5-[(2-methoxyethylamino)methyl]-N-pyridazin-3-yl-1,3,4-oxadiazol-2-amine
CID 106965280

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methylphenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-(3-bromo-4-methylphenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine (CID 106961468) is N-(3-bromo-4-methylphenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-(3-bromo-4-methylphenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-(3-bromo-4-methylphenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine is COCCNCc1nnc(Nc2ccc(C)c(Br)c2)o1.
What is the InChIKey of N-(3-bromo-4-methylphenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is KDAKUFIREIGLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O2/c1-9-3-4-10(7-11(9)14)16-13-18-17-12(20-13)8-15-5-6-19-2/h3-4,7,15H,5-6,8H2,1-2H3,(H,16,18).
What are the key properties of N-(3-bromo-4-methylphenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine?
N-(3-bromo-4-methylphenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 341.21 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methylphenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106961468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).