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

C13H15Cl2N3O — CID 115428079

IUPAC2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
SMILESCC(C)(CN)c1nc(Cc2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C13H15Cl2N3O/c1-13(2,7-16)12-17-11(18-19-12)6-8-3-4-9(14)10(15)5-8/h3-5H,6-7,16H2,1-2H3
InChIKeyZJUXOANGKXGVFO-UHFFFAOYSA-N
MW300.19 g/mol
LogP3.20
Rot. Bonds4

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

2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine (PubChem CID 115428079) has the molecular formula C13H15Cl2N3O and a molecular weight of 300.19 g/mol. Its IUPAC name is 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
PubChem CID115428079
Molecular FormulaC13H15Cl2N3O
Molecular Weight300.19 g/mol
Exact Mass299.06
IUPAC Name2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
SMILESCC(C)(CN)c1nc(Cc2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C13H15Cl2N3O/c1-13(2,7-16)12-17-11(18-19-12)6-8-3-4-9(14)10(15)5-8/h3-5H,6-7,16H2,1-2H3
InChIKeyZJUXOANGKXGVFO-UHFFFAOYSA-N
XLogP3.20
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 ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-amino-3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
CID 66002579
(1R)-1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 104899404
1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol
CID 63349736
2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 55105697
2-methyl-2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 113308031
1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 63349689
2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 115428146
3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine
CID 63350906
3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63350776
5-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-amine
CID 62793983
1-[[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-amine
CID 64671857
ethyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate
CID 79481675

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
The IUPAC name of 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine (CID 115428079) is 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine.
What is the SMILES notation for 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
The canonical SMILES for 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine is CC(C)(CN)c1nc(Cc2ccc(Cl)c(Cl)c2)no1.
What is the InChIKey of 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
The InChIKey is ZJUXOANGKXGVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O/c1-13(2,7-16)12-17-11(18-19-12)6-8-3-4-9(14)10(15)5-8/h3-5H,6-7,16H2,1-2H3.
What are the key properties of 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine has a molecular weight of 300.19 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine is sourced from PubChem (CID 115428079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).