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

C13H15Cl2N3O — CID 43452580

IUPAC3-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
SMILESCNCCCc1nc(Cc2ccc(Cl)cc2Cl)no1
InChIInChI=1S/C13H15Cl2N3O/c1-16-6-2-3-13-17-12(18-19-13)7-9-4-5-10(14)8-11(9)15/h4-5,8,16H,2-3,6-7H2,1H3
InChIKeyQPAFSGMTTWFAJV-UHFFFAOYSA-N
MW300.19 g/mol
LogP3.12
Rot. Bonds6

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

3-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine (PubChem CID 43452580) has the molecular formula C13H15Cl2N3O and a molecular weight of 300.19 g/mol. Its IUPAC name is 3-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
PubChem CID43452580
Molecular FormulaC13H15Cl2N3O
Molecular Weight300.19 g/mol
Exact Mass299.06
IUPAC Name3-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
SMILESCNCCCc1nc(Cc2ccc(Cl)cc2Cl)no1
InChIInChI=1S/C13H15Cl2N3O/c1-16-6-2-3-13-17-12(18-19-13)7-9-4-5-10(14)8-11(9)15/h4-5,8,16H,2-3,6-7H2,1H3
InChIKeyQPAFSGMTTWFAJV-UHFFFAOYSA-N
XLogP3.12
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 62328475
6-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 43452603
4-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 82688930
3-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methylpropan-1-amine
CID 43152030
2-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 63034936
3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 62901278
3-[(2,4-dichlorophenyl)methyl]-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 3903686
3-[(2,4-dichlorophenyl)methyl]-N-propan-2-yl-1,2,4-oxadiazol-5-amine
CID 62594490
3-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-methylpropan-1-amine
CID 43152043
3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 62098241
1-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 63346765
3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 43658638

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine (CID 43452580) is 3-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine is CNCCCc1nc(Cc2ccc(Cl)cc2Cl)no1.
What is the InChIKey of 3-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine?
The InChIKey is QPAFSGMTTWFAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O/c1-16-6-2-3-13-17-12(18-19-13)7-9-4-5-10(14)8-11(9)15/h4-5,8,16H,2-3,6-7H2,1H3.
What are the key properties of 3-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine?
3-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine has a molecular weight of 300.19 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 43452580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).