3-[5-(2,6-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine

C12H13Cl2N3O — CID 62139447

IUPAC3-[5-(2,6-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
SMILESCNCCCc1nnc(-c2c(Cl)cccc2Cl)o1
InChIInChI=1S/C12H13Cl2N3O/c1-15-7-3-6-10-16-17-12(18-10)11-8(13)4-2-5-9(11)14/h2,4-5,15H,3,6-7H2,1H3
InChIKeyBVNLDJZTTZFWCQ-UHFFFAOYSA-N
MW286.16 g/mol
LogP3.20
Rot. Bonds5

About 3-[5-(2,6-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine

3-[5-(2,6-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine (PubChem CID 62139447) has the molecular formula C12H13Cl2N3O and a molecular weight of 286.16 g/mol. Its IUPAC name is 3-[5-(2,6-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[5-(2,6-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
PubChem CID62139447
Molecular FormulaC12H13Cl2N3O
Molecular Weight286.16 g/mol
Exact Mass285.04
IUPAC Name3-[5-(2,6-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
SMILESCNCCCc1nnc(-c2c(Cl)cccc2Cl)o1
InChIInChI=1S/C12H13Cl2N3O/c1-15-7-3-6-10-16-17-12(18-10)11-8(13)4-2-5-9(11)14/h2,4-5,15H,3,6-7H2,1H3
InChIKeyBVNLDJZTTZFWCQ-UHFFFAOYSA-N
XLogP3.20
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 53.20
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

3-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 62139450
3-[5-(5-chlorofuran-2-yl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 106689598
N-methyl-3-[5-(6-methyl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62139085
2-[5-(2,6-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 114026388
3-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 62136730
3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 62138343
2-[5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 62162897
N-methyl-3-[5-(2,4,5-trimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 65152298
1-[5-(2-chloro-6-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine
CID 62137362
3-[5-(4-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 55039360
3-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 55039266
N-methyl-3-[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62138338

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,6-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[5-(2,6-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine (CID 62139447) is 3-[5-(2,6-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[5-(2,6-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[5-(2,6-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine is CNCCCc1nnc(-c2c(Cl)cccc2Cl)o1.
What is the InChIKey of 3-[5-(2,6-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine?
The InChIKey is BVNLDJZTTZFWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O/c1-15-7-3-6-10-16-17-12(18-10)11-8(13)4-2-5-9(11)14/h2,4-5,15H,3,6-7H2,1H3.
What are the key properties of 3-[5-(2,6-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine?
3-[5-(2,6-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine has a molecular weight of 286.16 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,6-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 62139447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).