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

C14H17Cl2N3O — CID 104900000

IUPAC(1S)-1-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
SMILESCCC(C)[C@H](N)c1nc(Cc2ccc(Cl)cc2Cl)no1
InChIInChI=1S/C14H17Cl2N3O/c1-3-8(2)13(17)14-18-12(19-20-14)6-9-4-5-10(15)7-11(9)16/h4-5,7-8,13H,3,6,17H2,1-2H3/t8?,13-/m0/s1
InChIKeyZMRZPRWYRKFTTG-RLROJCQXSA-N
MW314.22 g/mol
LogP4.01
Rot. Bonds5

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

(1S)-1-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine (PubChem CID 104900000) has the molecular formula C14H17Cl2N3O and a molecular weight of 314.22 g/mol. Its IUPAC name is (1S)-1-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine.

Molecular Properties

Compound Name(1S)-1-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
PubChem CID104900000
Molecular FormulaC14H17Cl2N3O
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name(1S)-1-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
SMILESCCC(C)[C@H](N)c1nc(Cc2ccc(Cl)cc2Cl)no1
InChIInChI=1S/C14H17Cl2N3O/c1-3-8(2)13(17)14-18-12(19-20-14)6-9-4-5-10(15)7-11(9)16/h4-5,7-8,13H,3,6,17H2,1-2H3/t8?,13-/m0/s1
InChIKeyZMRZPRWYRKFTTG-RLROJCQXSA-N
XLogP4.01
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 63346217
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-[(2,4-dichlorophenyl)methyl]-N-propan-2-yl-1,2,4-oxadiazol-5-amine
CID 62594490
(1S,2S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 29047795
1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 43152100
4-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 82688930
2-[5-[(1S)-1-amino-2-methylbutyl]-1,2,4-oxadiazol-3-yl]ethanol
CID 104900337
(1S,2S)-2-methyl-1-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900079
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-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63347122

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The IUPAC name of (1S)-1-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine (CID 104900000) is (1S)-1-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine.
What is the SMILES notation for (1S)-1-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The canonical SMILES for (1S)-1-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine is CCC(C)[C@H](N)c1nc(Cc2ccc(Cl)cc2Cl)no1.
What is the InChIKey of (1S)-1-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The InChIKey is ZMRZPRWYRKFTTG-RLROJCQXSA-N. The full InChI is InChI=1S/C14H17Cl2N3O/c1-3-8(2)13(17)14-18-12(19-20-14)6-9-4-5-10(15)7-11(9)16/h4-5,7-8,13H,3,6,17H2,1-2H3/t8?,13-/m0/s1.
What are the key properties of (1S)-1-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
(1S)-1-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine has a molecular weight of 314.22 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine is sourced from PubChem (CID 104900000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).