3-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine

C14H18BrN3O — CID 114329314

IUPAC3-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCc1cc(-c2noc(C(C)C(C)N)n2)cc(C)c1Br
InChIInChI=1S/C14H18BrN3O/c1-7-5-11(6-8(2)12(7)15)13-17-14(19-18-13)9(3)10(4)16/h5-6,9-10H,16H2,1-4H3
InChIKeyDQHAXDZVONSMTR-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.57
Rot. Bonds3

About 3-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine

3-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine (PubChem CID 114329314) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 3-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine.

Molecular Properties

Compound Name3-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
PubChem CID114329314
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name3-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCc1cc(-c2noc(C(C)C(C)N)n2)cc(C)c1Br
InChIInChI=1S/C14H18BrN3O/c1-7-5-11(6-8(2)12(7)15)13-17-14(19-18-13)9(3)10(4)16/h5-6,9-10H,16H2,1-4H3
InChIKeyDQHAXDZVONSMTR-UHFFFAOYSA-N
XLogP3.57
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 104916032
[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine
CID 114329286
1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
CID 114329309
(1S)-1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909683
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride
CID 120833726
3-amino-1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 107837393
3-(4-bromo-3,5-dimethylphenyl)-5-methyl-1,2,4-oxadiazole
CID 86697340
3-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-amine;hydrochloride
CID 120835072
3-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 63351950
2-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 107504642
3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 106847414
3-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 114329402

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The IUPAC name of 3-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine (CID 114329314) is 3-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine.
What is the SMILES notation for 3-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The canonical SMILES for 3-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine is Cc1cc(-c2noc(C(C)C(C)N)n2)cc(C)c1Br.
What is the InChIKey of 3-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The InChIKey is DQHAXDZVONSMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-7-5-11(6-8(2)12(7)15)13-17-14(19-18-13)9(3)10(4)16/h5-6,9-10H,16H2,1-4H3.
What are the key properties of 3-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
3-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine has a molecular weight of 324.22 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine is sourced from PubChem (CID 114329314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).