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

C16H20BrN3O — CID 65243026

IUPAC1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylcyclohexan-1-amine
SMILESCNC1(Cc2nc(-c3ccc(Br)cc3)no2)CCCCC1
InChIInChI=1S/C16H20BrN3O/c1-18-16(9-3-2-4-10-16)11-14-19-15(20-21-14)12-5-7-13(17)8-6-12/h5-8,18H,2-4,9-11H2,1H3
InChIKeyXPHNROHIMSBAAM-UHFFFAOYSA-N
MW350.26 g/mol
LogP3.96
Rot. Bonds4

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

1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylcyclohexan-1-amine (PubChem CID 65243026) has the molecular formula C16H20BrN3O and a molecular weight of 350.26 g/mol. Its IUPAC name is 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylcyclohexan-1-amine.

Molecular Properties

Compound Name1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylcyclohexan-1-amine
PubChem CID65243026
Molecular FormulaC16H20BrN3O
Molecular Weight350.26 g/mol
Exact Mass349.08
IUPAC Name1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylcyclohexan-1-amine
SMILESCNC1(Cc2nc(-c3ccc(Br)cc3)no2)CCCCC1
InChIInChI=1S/C16H20BrN3O/c1-18-16(9-3-2-4-10-16)11-14-19-15(20-21-14)12-5-7-13(17)8-6-12/h5-8,18H,2-4,9-11H2,1H3
InChIKeyXPHNROHIMSBAAM-UHFFFAOYSA-N
XLogP3.96
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylcyclohexan-1-amine?
The IUPAC name of 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylcyclohexan-1-amine (CID 65243026) is 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylcyclohexan-1-amine.
What is the SMILES notation for 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylcyclohexan-1-amine?
The canonical SMILES for 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylcyclohexan-1-amine is CNC1(Cc2nc(-c3ccc(Br)cc3)no2)CCCCC1.
What is the InChIKey of 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylcyclohexan-1-amine?
The InChIKey is XPHNROHIMSBAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O/c1-18-16(9-3-2-4-10-16)11-14-19-15(20-21-14)12-5-7-13(17)8-6-12/h5-8,18H,2-4,9-11H2,1H3.
What are the key properties of 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylcyclohexan-1-amine?
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylcyclohexan-1-amine has a molecular weight of 350.26 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylcyclohexan-1-amine is sourced from PubChem (CID 65243026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).