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

C15H19Cl2N3O — CID 107917833

IUPAC(2S)-2-[[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine
SMILESCC(C)C[C@H](CN)Cc1nc(-c2cc(Cl)cc(Cl)c2)no1
InChIInChI=1S/C15H19Cl2N3O/c1-9(2)3-10(8-18)4-14-19-15(20-21-14)11-5-12(16)7-13(17)6-11/h5-7,9-10H,3-4,8,18H2,1-2H3/t10-/m0/s1
InChIKeyHMTKZUABDRGZCR-JTQLQIEISA-N
MW328.24 g/mol
LogP4.21
Rot. Bonds6

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

(2S)-2-[[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine (PubChem CID 107917833) has the molecular formula C15H19Cl2N3O and a molecular weight of 328.24 g/mol. Its IUPAC name is (2S)-2-[[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine.

Molecular Properties

Compound Name(2S)-2-[[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine
PubChem CID107917833
Molecular FormulaC15H19Cl2N3O
Molecular Weight328.24 g/mol
Exact Mass327.09
IUPAC Name(2S)-2-[[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine
SMILESCC(C)C[C@H](CN)Cc1nc(-c2cc(Cl)cc(Cl)c2)no1
InChIInChI=1S/C15H19Cl2N3O/c1-9(2)3-10(8-18)4-14-19-15(20-21-14)11-5-12(16)7-13(17)6-11/h5-7,9-10H,3-4,8,18H2,1-2H3/t10-/m0/s1
InChIKeyHMTKZUABDRGZCR-JTQLQIEISA-N
XLogP4.21
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine with MolForge

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Related Compounds

(2S)-2-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine
CID 104916087
1-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
CID 107917723
2-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine
CID 107916319
4-[5-[2-(aminomethyl)-4-methylpentyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136810169
1-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 107917796
1-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 114015751
(2S)-2-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine
CID 104916111
(2S)-4-methyl-2-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]pentan-1-amine
CID 104916138
1-cyclopropyl-2-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 107918247
2-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81072269
(2S)-2-[[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine
CID 104916121
(2S)-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-4-methylpentan-1-amine
CID 104916154

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine?
The IUPAC name of (2S)-2-[[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine (CID 107917833) is (2S)-2-[[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine.
What is the SMILES notation for (2S)-2-[[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine?
The canonical SMILES for (2S)-2-[[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine is CC(C)C[C@H](CN)Cc1nc(-c2cc(Cl)cc(Cl)c2)no1.
What is the InChIKey of (2S)-2-[[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine?
The InChIKey is HMTKZUABDRGZCR-JTQLQIEISA-N. The full InChI is InChI=1S/C15H19Cl2N3O/c1-9(2)3-10(8-18)4-14-19-15(20-21-14)11-5-12(16)7-13(17)6-11/h5-7,9-10H,3-4,8,18H2,1-2H3/t10-/m0/s1.
What are the key properties of (2S)-2-[[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine?
(2S)-2-[[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine has a molecular weight of 328.24 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine is sourced from PubChem (CID 107917833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).