1-[5-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine

C13H16ClN3O2 — CID 62647161

IUPAC1-[5-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
SMILESCCC(N)Cc1noc(-c2ccc(Cl)cc2OC)n1
InChIInChI=1S/C13H16ClN3O2/c1-3-9(15)7-12-16-13(19-17-12)10-5-4-8(14)6-11(10)18-2/h4-6,9H,3,7,15H2,1-2H3
InChIKeyVAOSRPRKZJHOFZ-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.68
Rot. Bonds5

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

1-[5-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine (PubChem CID 62647161) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is 1-[5-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine.

Molecular Properties

Compound Name1-[5-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
PubChem CID62647161
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Name1-[5-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
SMILESCCC(N)Cc1noc(-c2ccc(Cl)cc2OC)n1
InChIInChI=1S/C13H16ClN3O2/c1-3-9(15)7-12-16-13(19-17-12)10-5-4-8(14)6-11(10)18-2/h4-6,9H,3,7,15H2,1-2H3
InChIKeyVAOSRPRKZJHOFZ-UHFFFAOYSA-N
XLogP2.68
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(2,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 62648040
2-[5-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 62653150
1-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 62646611
3-methoxy-4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107209176
1-[5-(2,4-dibromophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 114018605
1-[5-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 62645547
1-[5-(3-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 81263143
1-[5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 65100845
4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methoxyaniline
CID 107209228
1-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 55161983
1-[5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 104784397
(1S)-1-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107145196

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The IUPAC name of 1-[5-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine (CID 62647161) is 1-[5-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine.
What is the SMILES notation for 1-[5-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The canonical SMILES for 1-[5-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine is CCC(N)Cc1noc(-c2ccc(Cl)cc2OC)n1.
What is the InChIKey of 1-[5-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The InChIKey is VAOSRPRKZJHOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c1-3-9(15)7-12-16-13(19-17-12)10-5-4-8(14)6-11(10)18-2/h4-6,9H,3,7,15H2,1-2H3.
What are the key properties of 1-[5-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
1-[5-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine has a molecular weight of 281.74 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine is sourced from PubChem (CID 62647161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).