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

C12H13Cl2N3O — CID 62594490

IUPAC3-[(2,4-dichlorophenyl)methyl]-N-propan-2-yl-1,2,4-oxadiazol-5-amine
SMILESCC(C)Nc1nc(Cc2ccc(Cl)cc2Cl)no1
InChIInChI=1S/C12H13Cl2N3O/c1-7(2)15-12-16-11(17-18-12)5-8-3-4-9(13)6-10(8)14/h3-4,6-7H,5H2,1-2H3,(H,15,16,17)
InChIKeyXCPVMALNDQVCOP-UHFFFAOYSA-N
MW286.16 g/mol
LogP3.79
Rot. Bonds4

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

3-[(2,4-dichlorophenyl)methyl]-N-propan-2-yl-1,2,4-oxadiazol-5-amine (PubChem CID 62594490) has the molecular formula C12H13Cl2N3O and a molecular weight of 286.16 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methyl]-N-propan-2-yl-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methyl]-N-propan-2-yl-1,2,4-oxadiazol-5-amine
PubChem CID62594490
Molecular FormulaC12H13Cl2N3O
Molecular Weight286.16 g/mol
Exact Mass285.04
IUPAC Name3-[(2,4-dichlorophenyl)methyl]-N-propan-2-yl-1,2,4-oxadiazol-5-amine
SMILESCC(C)Nc1nc(Cc2ccc(Cl)cc2Cl)no1
InChIInChI=1S/C12H13Cl2N3O/c1-7(2)15-12-16-11(17-18-12)5-8-3-4-9(13)6-10(8)14/h3-4,6-7H,5H2,1-2H3,(H,15,16,17)
InChIKeyXCPVMALNDQVCOP-UHFFFAOYSA-N
XLogP3.79
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 63346217
(1S)-1-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 104900000
1-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 63346765
2-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 62328475
3-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 43452580
4-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 82688930
1-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 43470442
1-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 43452599
3-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 63852117
4-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methyl-1,2-thiazol-5-amine
CID 79398209
6-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 43452603
3-[(2,4-dichlorophenyl)methyl]-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 3903686

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methyl]-N-propan-2-yl-1,2,4-oxadiazol-5-amine?
The IUPAC name of 3-[(2,4-dichlorophenyl)methyl]-N-propan-2-yl-1,2,4-oxadiazol-5-amine (CID 62594490) is 3-[(2,4-dichlorophenyl)methyl]-N-propan-2-yl-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methyl]-N-propan-2-yl-1,2,4-oxadiazol-5-amine?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methyl]-N-propan-2-yl-1,2,4-oxadiazol-5-amine is CC(C)Nc1nc(Cc2ccc(Cl)cc2Cl)no1.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methyl]-N-propan-2-yl-1,2,4-oxadiazol-5-amine?
The InChIKey is XCPVMALNDQVCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O/c1-7(2)15-12-16-11(17-18-12)5-8-3-4-9(13)6-10(8)14/h3-4,6-7H,5H2,1-2H3,(H,15,16,17).
What are the key properties of 3-[(2,4-dichlorophenyl)methyl]-N-propan-2-yl-1,2,4-oxadiazol-5-amine?
3-[(2,4-dichlorophenyl)methyl]-N-propan-2-yl-1,2,4-oxadiazol-5-amine has a molecular weight of 286.16 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methyl]-N-propan-2-yl-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 62594490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).