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

C16H20BrN3O — CID 103084081

IUPAC4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine
SMILESCNC1CCC(c2nc(-c3ccc(Br)cc3C)no2)CC1
InChIInChI=1S/C16H20BrN3O/c1-10-9-12(17)5-8-14(10)15-19-16(21-20-15)11-3-6-13(18-2)7-4-11/h5,8-9,11,13,18H,3-4,6-7H2,1-2H3
InChIKeyVHXSTKHYOHTUTP-UHFFFAOYSA-N
MW350.26 g/mol
LogP4.05
Rot. Bonds3

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

4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine (PubChem CID 103084081) has the molecular formula C16H20BrN3O and a molecular weight of 350.26 g/mol. Its IUPAC name is 4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine.

Molecular Properties

Compound Name4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine
PubChem CID103084081
Molecular FormulaC16H20BrN3O
Molecular Weight350.26 g/mol
Exact Mass349.08
IUPAC Name4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine
SMILESCNC1CCC(c2nc(-c3ccc(Br)cc3C)no2)CC1
InChIInChI=1S/C16H20BrN3O/c1-10-9-12(17)5-8-14(10)15-19-16(21-20-15)11-3-6-13(18-2)7-4-11/h5,8-9,11,13,18H,3-4,6-7H2,1-2H3
InChIKeyVHXSTKHYOHTUTP-UHFFFAOYSA-N
XLogP4.05
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine?
The IUPAC name of 4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine (CID 103084081) is 4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine.
What is the SMILES notation for 4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine?
The canonical SMILES for 4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine is CNC1CCC(c2nc(-c3ccc(Br)cc3C)no2)CC1.
What is the InChIKey of 4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine?
The InChIKey is VHXSTKHYOHTUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O/c1-10-9-12(17)5-8-14(10)15-19-16(21-20-15)11-3-6-13(18-2)7-4-11/h5,8-9,11,13,18H,3-4,6-7H2,1-2H3.
What are the key properties of 4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine?
4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine has a molecular weight of 350.26 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine is sourced from PubChem (CID 103084081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).