1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine

C13H15Cl2N3O — CID 81492063

IUPAC1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
SMILESCC(C)CC(N)c1nc(-c2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C13H15Cl2N3O/c1-7(2)5-11(16)13-17-12(18-19-13)8-3-4-9(14)10(15)6-8/h3-4,6-7,11H,5,16H2,1-2H3
InChIKeyTUWAVVZPFKROQX-UHFFFAOYSA-N
MW300.19 g/mol
LogP4.09
Rot. Bonds4

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

1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine (PubChem CID 81492063) has the molecular formula C13H15Cl2N3O and a molecular weight of 300.19 g/mol. Its IUPAC name is 1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
PubChem CID81492063
Molecular FormulaC13H15Cl2N3O
Molecular Weight300.19 g/mol
Exact Mass299.06
IUPAC Name1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
SMILESCC(C)CC(N)c1nc(-c2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C13H15Cl2N3O/c1-7(2)5-11(16)13-17-12(18-19-13)8-3-4-9(14)10(15)6-8/h3-4,6-7,11H,5,16H2,1-2H3
InChIKeyTUWAVVZPFKROQX-UHFFFAOYSA-N
XLogP4.09
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 104904277
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 81491985
2-amino-2-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 81491989
(1S)-3-methyl-1-(3-quinoxalin-6-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 104881165
4-[5-[(1R)-1-amino-3-methylbutyl]-1,2,4-oxadiazol-3-yl]phenol
CID 136775541
(1R)-1-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 82626741
(1S)-3-methyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 103832706
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 81492497
(1R)-1-[3-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 104904268
1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 63093086
1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 63092751
1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 115565639

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
The IUPAC name of 1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine (CID 81492063) is 1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine.
What is the SMILES notation for 1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
The canonical SMILES for 1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine is CC(C)CC(N)c1nc(-c2ccc(Cl)c(Cl)c2)no1.
What is the InChIKey of 1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
The InChIKey is TUWAVVZPFKROQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O/c1-7(2)5-11(16)13-17-12(18-19-13)8-3-4-9(14)10(15)6-8/h3-4,6-7,11H,5,16H2,1-2H3.
What are the key properties of 1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine has a molecular weight of 300.19 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine is sourced from PubChem (CID 81492063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).