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

C16H20BrN3O — CID 64672428

IUPAC1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
SMILESNC1(Cc2nc(Cc3cccc(Br)c3)no2)CCCCC1
InChIInChI=1S/C16H20BrN3O/c17-13-6-4-5-12(9-13)10-14-19-15(21-20-14)11-16(18)7-2-1-3-8-16/h4-6,9H,1-3,7-8,10-11,18H2
InChIKeyYCPAEYOQWPYFGP-UHFFFAOYSA-N
MW350.26 g/mol
LogP3.63
Rot. Bonds4

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

1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine (PubChem CID 64672428) has the molecular formula C16H20BrN3O and a molecular weight of 350.26 g/mol. Its IUPAC name is 1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine.

Molecular Properties

Compound Name1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
PubChem CID64672428
Molecular FormulaC16H20BrN3O
Molecular Weight350.26 g/mol
Exact Mass349.08
IUPAC Name1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
SMILESNC1(Cc2nc(Cc3cccc(Br)c3)no2)CCCCC1
InChIInChI=1S/C16H20BrN3O/c17-13-6-4-5-12(9-13)10-14-19-15(21-20-14)11-16(18)7-2-1-3-8-16/h4-6,9H,1-3,7-8,10-11,18H2
InChIKeyYCPAEYOQWPYFGP-UHFFFAOYSA-N
XLogP3.63
TPSA64.94 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 ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]cyclobutan-1-amine
CID 79845957
1-[[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-amine
CID 64671857
1-[[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-amine
CID 64672446
1-[[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine
CID 79846485
1-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
CID 64672821
3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol
CID 63346227
1-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-amine
CID 64671461
1-amino-3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
CID 66003567
1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63344195
1-[[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-amine
CID 64671485
1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethylpiperidin-4-amine
CID 120776537
3-[(3-bromophenyl)methyl]-5-(3-methylpiperidin-3-yl)-1,2,4-oxadiazole
CID 63138181

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine?
The IUPAC name of 1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine (CID 64672428) is 1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine.
What is the SMILES notation for 1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine?
The canonical SMILES for 1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine is NC1(Cc2nc(Cc3cccc(Br)c3)no2)CCCCC1.
What is the InChIKey of 1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine?
The InChIKey is YCPAEYOQWPYFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O/c17-13-6-4-5-12(9-13)10-14-19-15(21-20-14)11-16(18)7-2-1-3-8-16/h4-6,9H,1-3,7-8,10-11,18H2.
What are the key properties of 1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine?
1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine has a molecular weight of 350.26 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine is sourced from PubChem (CID 64672428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).