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

C12H14ClN3O — CID 65222995

IUPAC2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCCC(CN)c1nc(-c2ccccc2Cl)no1
InChIInChI=1S/C12H14ClN3O/c1-2-8(7-14)12-15-11(16-17-12)9-5-3-4-6-10(9)13/h3-6,8H,2,7,14H2,1H3
InChIKeyOEOIHWBYTCQWJY-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.84
Rot. Bonds4

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

2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (PubChem CID 65222995) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
PubChem CID65222995
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCCC(CN)c1nc(-c2ccccc2Cl)no1
InChIInChI=1S/C12H14ClN3O/c1-2-8(7-14)12-15-11(16-17-12)9-5-3-4-6-10(9)13/h3-6,8H,2,7,14H2,1H3
InChIKeyOEOIHWBYTCQWJY-UHFFFAOYSA-N
XLogP2.84
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 65222472
2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 115533112
3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80539787
(1S)-1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565281
(1S,2R)-1-amino-1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 94352485
1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 63352599
3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine
CID 63352336
1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 62099258
3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 81073046
2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 81272939
ethyl 3-(2-chlorophenyl)-1,2,4-oxadiazole-5-carboxylate
CID 55191222
2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 65222546

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The IUPAC name of 2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (CID 65222995) is 2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.
What is the SMILES notation for 2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The canonical SMILES for 2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is CCC(CN)c1nc(-c2ccccc2Cl)no1.
What is the InChIKey of 2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The InChIKey is OEOIHWBYTCQWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-2-8(7-14)12-15-11(16-17-12)9-5-3-4-6-10(9)13/h3-6,8H,2,7,14H2,1H3.
What are the key properties of 2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine has a molecular weight of 251.72 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is sourced from PubChem (CID 65222995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).