3-[(3-bromophenyl)methyl]-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine

C13H16BrN3O — CID 62595611

IUPAC3-[(3-bromophenyl)methyl]-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine
SMILESCC(C)CNc1nc(Cc2cccc(Br)c2)no1
InChIInChI=1S/C13H16BrN3O/c1-9(2)8-15-13-16-12(17-18-13)7-10-4-3-5-11(14)6-10/h3-6,9H,7-8H2,1-2H3,(H,15,16,17)
InChIKeyIKWORXDPCUZAKW-UHFFFAOYSA-N
MW310.19 g/mol
LogP3.49
Rot. Bonds5

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

3-[(3-bromophenyl)methyl]-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine (PubChem CID 62595611) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methyl]-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound Name3-[(3-bromophenyl)methyl]-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine
PubChem CID62595611
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name3-[(3-bromophenyl)methyl]-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine
SMILESCC(C)CNc1nc(Cc2cccc(Br)c2)no1
InChIInChI=1S/C13H16BrN3O/c1-9(2)8-15-13-16-12(17-18-13)7-10-4-3-5-11(14)6-10/h3-6,9H,7-8H2,1-2H3,(H,15,16,17)
InChIKeyIKWORXDPCUZAKW-UHFFFAOYSA-N
XLogP3.49
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 63349046
N-[1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-1-amine
CID 63349047
3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 63349091
N-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
CID 54924642
3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol
CID 63742871
2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine
CID 79798841
3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol
CID 63346227
(2S)-2-amino-2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 93244209
4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine
CID 63348650
2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 43645193
1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
CID 81078926
3-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
CID 119911756

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methyl]-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine?
The IUPAC name of 3-[(3-bromophenyl)methyl]-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine (CID 62595611) is 3-[(3-bromophenyl)methyl]-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for 3-[(3-bromophenyl)methyl]-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine?
The canonical SMILES for 3-[(3-bromophenyl)methyl]-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine is CC(C)CNc1nc(Cc2cccc(Br)c2)no1.
What is the InChIKey of 3-[(3-bromophenyl)methyl]-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine?
The InChIKey is IKWORXDPCUZAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-9(2)8-15-13-16-12(17-18-13)7-10-4-3-5-11(14)6-10/h3-6,9H,7-8H2,1-2H3,(H,15,16,17).
What are the key properties of 3-[(3-bromophenyl)methyl]-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine?
3-[(3-bromophenyl)methyl]-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine has a molecular weight of 310.19 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methyl]-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 62595611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).