3-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine

C13H15Cl2N3O — CID 80540106

IUPAC3-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCC(CCN)c1nc(Cc2c(Cl)cccc2Cl)no1
InChIInChI=1S/C13H15Cl2N3O/c1-8(5-6-16)13-17-12(18-19-13)7-9-10(14)3-2-4-11(9)15/h2-4,8H,5-7,16H2,1H3
InChIKeyPUIAQVWFNDNMRE-UHFFFAOYSA-N
MW300.19 g/mol
LogP3.42
Rot. Bonds5

About 3-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine

3-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine (PubChem CID 80540106) has the molecular formula C13H15Cl2N3O and a molecular weight of 300.19 g/mol. Its IUPAC name is 3-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name3-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
PubChem CID80540106
Molecular FormulaC13H15Cl2N3O
Molecular Weight300.19 g/mol
Exact Mass299.06
IUPAC Name3-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCC(CCN)c1nc(Cc2c(Cl)cccc2Cl)no1
InChIInChI=1S/C13H15Cl2N3O/c1-8(5-6-16)13-17-12(18-19-13)7-9-10(14)3-2-4-11(9)15/h2-4,8H,5-7,16H2,1H3
InChIKeyPUIAQVWFNDNMRE-UHFFFAOYSA-N
XLogP3.42
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine?
The IUPAC name of 3-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine (CID 80540106) is 3-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine.
What is the SMILES notation for 3-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine?
The canonical SMILES for 3-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine is CC(CCN)c1nc(Cc2c(Cl)cccc2Cl)no1.
What is the InChIKey of 3-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine?
The InChIKey is PUIAQVWFNDNMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O/c1-8(5-6-16)13-17-12(18-19-13)7-9-10(14)3-2-4-11(9)15/h2-4,8H,5-7,16H2,1H3.
What are the key properties of 3-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine?
3-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine has a molecular weight of 300.19 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine is sourced from PubChem (CID 80540106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).