4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine

C14H18BrN3O — CID 103083344

IUPAC4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
SMILESCc1cc(Br)ccc1-c1noc(C(C)CCCN)n1
InChIInChI=1S/C14H18BrN3O/c1-9(4-3-7-16)14-17-13(18-19-14)12-6-5-11(15)8-10(12)2/h5-6,8-9H,3-4,7,16H2,1-2H3
InChIKeyDVCYEGCCKUHDQW-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.65
Rot. Bonds5

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

4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine (PubChem CID 103083344) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine.

Molecular Properties

Compound Name4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
PubChem CID103083344
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
SMILESCc1cc(Br)ccc1-c1noc(C(C)CCCN)n1
InChIInChI=1S/C14H18BrN3O/c1-9(4-3-7-16)14-17-13(18-19-14)12-6-5-11(15)8-10(12)2/h5-6,8-9H,3-4,7,16H2,1-2H3
InChIKeyDVCYEGCCKUHDQW-UHFFFAOYSA-N
XLogP3.65
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine
CID 103083259
3-[3-(5-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 112751512
4-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107537285
(1S)-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 103084135
2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 103084077
(1S,2R)-1-amino-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 103083443
(2S)-2-amino-2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 103083198
3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 103084112
4-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685803
4-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107502115
4-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 106818844
3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 103084080

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The IUPAC name of 4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine (CID 103083344) is 4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine.
What is the SMILES notation for 4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The canonical SMILES for 4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine is Cc1cc(Br)ccc1-c1noc(C(C)CCCN)n1.
What is the InChIKey of 4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The InChIKey is DVCYEGCCKUHDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-9(4-3-7-16)14-17-13(18-19-14)12-6-5-11(15)8-10(12)2/h5-6,8-9H,3-4,7,16H2,1-2H3.
What are the key properties of 4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine has a molecular weight of 324.22 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine is sourced from PubChem (CID 103083344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).