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

C14H18BrN3O — CID 55118607

IUPAC1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
SMILESCCCCC(N)c1nc(Cc2ccccc2Br)no1
InChIInChI=1S/C14H18BrN3O/c1-2-3-8-12(16)14-17-13(18-19-14)9-10-6-4-5-7-11(10)15/h4-7,12H,2-3,8-9,16H2,1H3
InChIKeyDQFMZCWQNODDNF-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.61
Rot. Bonds6

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

1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine (PubChem CID 55118607) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine.

Molecular Properties

Compound Name1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
PubChem CID55118607
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
SMILESCCCCC(N)c1nc(Cc2ccccc2Br)no1
InChIInChI=1S/C14H18BrN3O/c1-2-3-8-12(16)14-17-13(18-19-14)9-10-6-4-5-7-11(10)15/h4-7,12H,2-3,8-9,16H2,1H3
InChIKeyDQFMZCWQNODDNF-UHFFFAOYSA-N
XLogP3.61
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 62828439
1-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 43470442
1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 55118702
(1S)-1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565432
1-(3-propyl-1,2,4-oxadiazol-5-yl)pentan-1-amine
CID 43670431
1-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 61219332
3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 63352544
1-[3-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 113398129
1-[3-(2-phenoxyethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 43470343
3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344563
(1S)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107145010
3-[(2-bromophenyl)methyl]-5-[chloro(phenyl)methyl]-1,2,4-oxadiazole
CID 62828779

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The IUPAC name of 1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine (CID 55118607) is 1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine.
What is the SMILES notation for 1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The canonical SMILES for 1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine is CCCCC(N)c1nc(Cc2ccccc2Br)no1.
What is the InChIKey of 1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The InChIKey is DQFMZCWQNODDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-2-3-8-12(16)14-17-13(18-19-14)9-10-6-4-5-7-11(10)15/h4-7,12H,2-3,8-9,16H2,1H3.
What are the key properties of 1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine?
1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine has a molecular weight of 324.22 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine is sourced from PubChem (CID 55118607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).