1-[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine

C12H13BrClN3O — CID 107992698

IUPAC1-[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
SMILESCCCC(N)c1noc(-c2ccc(Cl)c(Br)c2)n1
InChIInChI=1S/C12H13BrClN3O/c1-2-3-10(15)11-16-12(18-17-11)7-4-5-9(14)8(13)6-7/h4-6,10H,2-3,15H2,1H3
InChIKeyCAQCIWOJTSXSJC-UHFFFAOYSA-N
MW330.61 g/mol
LogP3.95
Rot. Bonds4

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

1-[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine (PubChem CID 107992698) has the molecular formula C12H13BrClN3O and a molecular weight of 330.61 g/mol. Its IUPAC name is 1-[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine.

Molecular Properties

Compound Name1-[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
PubChem CID107992698
Molecular FormulaC12H13BrClN3O
Molecular Weight330.61 g/mol
Exact Mass328.99
IUPAC Name1-[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
SMILESCCCC(N)c1noc(-c2ccc(Cl)c(Br)c2)n1
InChIInChI=1S/C12H13BrClN3O/c1-2-3-10(15)11-16-12(18-17-11)7-4-5-9(14)8(13)6-7/h4-6,10H,2-3,15H2,1H3
InChIKeyCAQCIWOJTSXSJC-UHFFFAOYSA-N
XLogP3.95
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.61
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
CID 63195096
1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
CID 61325011
1-[5-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
CID 61323785
[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-cyclopropylmethanamine
CID 107992711
4-[3-(1-aminobutyl)-1,2,4-oxadiazol-5-yl]-N,N-dimethylaniline
CID 61325213
1-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-1-amine
CID 80641531
2-chloro-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116702452
1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 115565639
1-[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-cyclobutyloxyethanamine
CID 107992820
1-[5-(5-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-1-amine
CID 62278430
1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
CID 61325634
1-[5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
CID 61325629

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine?
The IUPAC name of 1-[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine (CID 107992698) is 1-[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine.
What is the SMILES notation for 1-[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine?
The canonical SMILES for 1-[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine is CCCC(N)c1noc(-c2ccc(Cl)c(Br)c2)n1.
What is the InChIKey of 1-[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine?
The InChIKey is CAQCIWOJTSXSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3O/c1-2-3-10(15)11-16-12(18-17-11)7-4-5-9(14)8(13)6-7/h4-6,10H,2-3,15H2,1H3.
What are the key properties of 1-[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine?
1-[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine has a molecular weight of 330.61 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine is sourced from PubChem (CID 107992698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).