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

C16H20BrN3O — CID 63348650

IUPAC4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine
SMILESCNC1CCC(c2nc(Cc3cccc(Br)c3)no2)CC1
InChIInChI=1S/C16H20BrN3O/c1-18-14-7-5-12(6-8-14)16-19-15(20-21-16)10-11-3-2-4-13(17)9-11/h2-4,9,12,14,18H,5-8,10H2,1H3
InChIKeyDIFSKOKOSDRRQJ-UHFFFAOYSA-N
MW350.26 g/mol
LogP3.67
Rot. Bonds4

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

4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine (PubChem CID 63348650) has the molecular formula C16H20BrN3O and a molecular weight of 350.26 g/mol. Its IUPAC name is 4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine.

Molecular Properties

Compound Name4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine
PubChem CID63348650
Molecular FormulaC16H20BrN3O
Molecular Weight350.26 g/mol
Exact Mass349.08
IUPAC Name4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine
SMILESCNC1CCC(c2nc(Cc3cccc(Br)c3)no2)CC1
InChIInChI=1S/C16H20BrN3O/c1-18-14-7-5-12(6-8-14)16-19-15(20-21-16)10-11-3-2-4-13(17)9-11/h2-4,9,12,14,18H,5-8,10H2,1H3
InChIKeyDIFSKOKOSDRRQJ-UHFFFAOYSA-N
XLogP3.67
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 ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine
CID 83201394
2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol
CID 63345954
3-[(3-bromophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 93244202
N-methyl-4-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 63351991
5-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
CID 102689848
4-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 63345462
3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
CID 106523981
4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine
CID 103084081
5-(3-bicyclo[3.2.1]octanyl)-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole
CID 166326629
3-[(3-bromophenyl)methyl]-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine
CID 62595611
3-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 66031999
3-[(3-fluorophenyl)methyl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 120893894

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine?
The IUPAC name of 4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine (CID 63348650) is 4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine.
What is the SMILES notation for 4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine?
The canonical SMILES for 4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine is CNC1CCC(c2nc(Cc3cccc(Br)c3)no2)CC1.
What is the InChIKey of 4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine?
The InChIKey is DIFSKOKOSDRRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O/c1-18-14-7-5-12(6-8-14)16-19-15(20-21-16)10-11-3-2-4-13(17)9-11/h2-4,9,12,14,18H,5-8,10H2,1H3.
What are the key properties of 4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine?
4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine has a molecular weight of 350.26 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine is sourced from PubChem (CID 63348650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).