[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-cyclohexylmethanamine

C15H18BrN3O — CID 61017069

IUPAC[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-cyclohexylmethanamine
SMILESNC(c1nc(-c2ccc(Br)cc2)no1)C1CCCCC1
InChIInChI=1S/C15H18BrN3O/c16-12-8-6-11(7-9-12)14-18-15(20-19-14)13(17)10-4-2-1-3-5-10/h6-10,13H,1-5,17H2
InChIKeyJLKJHPQESKSQCS-UHFFFAOYSA-N
MW336.23 g/mol
LogP4.08
Rot. Bonds3

About [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-cyclohexylmethanamine

[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-cyclohexylmethanamine (PubChem CID 61017069) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-cyclohexylmethanamine.

Molecular Properties

Compound Name[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-cyclohexylmethanamine
PubChem CID61017069
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-cyclohexylmethanamine
SMILESNC(c1nc(-c2ccc(Br)cc2)no1)C1CCCCC1
InChIInChI=1S/C15H18BrN3O/c16-12-8-6-11(7-9-12)14-18-15(20-19-14)13(17)10-4-2-1-3-5-10/h6-10,13H,1-5,17H2
InChIKeyJLKJHPQESKSQCS-UHFFFAOYSA-N
XLogP4.08
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-cyclohexylmethanamine?
The IUPAC name of [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-cyclohexylmethanamine (CID 61017069) is [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-cyclohexylmethanamine.
What is the SMILES notation for [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-cyclohexylmethanamine?
The canonical SMILES for [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-cyclohexylmethanamine is NC(c1nc(-c2ccc(Br)cc2)no1)C1CCCCC1.
What is the InChIKey of [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-cyclohexylmethanamine?
The InChIKey is JLKJHPQESKSQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c16-12-8-6-11(7-9-12)14-18-15(20-19-14)13(17)10-4-2-1-3-5-10/h6-10,13H,1-5,17H2.
What are the key properties of [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-cyclohexylmethanamine?
[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-cyclohexylmethanamine has a molecular weight of 336.23 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-cyclohexylmethanamine is sourced from PubChem (CID 61017069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).