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

C16H22BrN3O — CID 63560287

IUPAC2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-propylpentan-3-amine
SMILESCCCNC(CC)C(C)c1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C16H22BrN3O/c1-4-10-18-14(5-2)11(3)16-19-15(20-21-16)12-6-8-13(17)9-7-12/h6-9,11,14,18H,4-5,10H2,1-3H3
InChIKeyVCKYNFDDIJYCJZ-UHFFFAOYSA-N
MW352.28 g/mol
LogP4.38
Rot. Bonds7

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

2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-propylpentan-3-amine (PubChem CID 63560287) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-propylpentan-3-amine.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-propylpentan-3-amine
PubChem CID63560287
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC Name2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-propylpentan-3-amine
SMILESCCCNC(CC)C(C)c1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C16H22BrN3O/c1-4-10-18-14(5-2)11(3)16-19-15(20-21-16)12-6-8-13(17)9-7-12/h6-9,11,14,18H,4-5,10H2,1-3H3
InChIKeyVCKYNFDDIJYCJZ-UHFFFAOYSA-N
XLogP4.38
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-propylpentan-3-amine?
The IUPAC name of 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-propylpentan-3-amine (CID 63560287) is 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-propylpentan-3-amine.
What is the SMILES notation for 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-propylpentan-3-amine?
The canonical SMILES for 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-propylpentan-3-amine is CCCNC(CC)C(C)c1nc(-c2ccc(Br)cc2)no1.
What is the InChIKey of 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-propylpentan-3-amine?
The InChIKey is VCKYNFDDIJYCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-4-10-18-14(5-2)11(3)16-19-15(20-21-16)12-6-8-13(17)9-7-12/h6-9,11,14,18H,4-5,10H2,1-3H3.
What are the key properties of 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-propylpentan-3-amine?
2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-propylpentan-3-amine has a molecular weight of 352.28 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-propylpentan-3-amine is sourced from PubChem (CID 63560287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).