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

C14H18BrN3O — CID 103084112

IUPAC3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
SMILESCNC(C)C(C)c1nc(-c2ccc(Br)cc2C)no1
InChIInChI=1S/C14H18BrN3O/c1-8-7-11(15)5-6-12(8)13-17-14(19-18-13)9(2)10(3)16-4/h5-7,9-10,16H,1-4H3
InChIKeyJWMGZAHPIPHCAS-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.52
Rot. Bonds4

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

3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine (PubChem CID 103084112) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine.

Molecular Properties

Compound Name3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
PubChem CID103084112
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
SMILESCNC(C)C(C)c1nc(-c2ccc(Br)cc2C)no1
InChIInChI=1S/C14H18BrN3O/c1-8-7-11(15)5-6-12(8)13-17-14(19-18-13)9(2)10(3)16-4/h5-7,9-10,16H,1-4H3
InChIKeyJWMGZAHPIPHCAS-UHFFFAOYSA-N
XLogP3.52
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 103084080
(1S)-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 103084135
2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 103084077
(1S,2R)-1-amino-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 103083443
3-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 55200898
3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 103084052
(2S)-2-amino-2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 103083198
4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 103083344
6-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine
CID 103083259
N-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 103083454
[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine
CID 103083370
2-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine
CID 107282889

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine?
The IUPAC name of 3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine (CID 103084112) is 3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine.
What is the SMILES notation for 3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine?
The canonical SMILES for 3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine is CNC(C)C(C)c1nc(-c2ccc(Br)cc2C)no1.
What is the InChIKey of 3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine?
The InChIKey is JWMGZAHPIPHCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-8-7-11(15)5-6-12(8)13-17-14(19-18-13)9(2)10(3)16-4/h5-7,9-10,16H,1-4H3.
What are the key properties of 3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine?
3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine has a molecular weight of 324.22 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine is sourced from PubChem (CID 103084112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).