5-(2-chloroethyl)-N-[(4-chlorophenyl)methyl]-N-methyl-1,3,4-oxadiazol-2-amine

C12H13Cl2N3O — CID 106957378

IUPAC5-(2-chloroethyl)-N-[(4-chlorophenyl)methyl]-N-methyl-1,3,4-oxadiazol-2-amine
SMILESCN(Cc1ccc(Cl)cc1)c1nnc(CCCl)o1
InChIInChI=1S/C12H13Cl2N3O/c1-17(8-9-2-4-10(14)5-3-9)12-16-15-11(18-12)6-7-13/h2-5H,6-8H2,1H3
InChIKeyBJOPYGFOQRJESL-UHFFFAOYSA-N
MW286.16 g/mol
LogP3.14
Rot. Bonds5

About 5-(2-chloroethyl)-N-[(4-chlorophenyl)methyl]-N-methyl-1,3,4-oxadiazol-2-amine

5-(2-chloroethyl)-N-[(4-chlorophenyl)methyl]-N-methyl-1,3,4-oxadiazol-2-amine (PubChem CID 106957378) has the molecular formula C12H13Cl2N3O and a molecular weight of 286.16 g/mol. Its IUPAC name is 5-(2-chloroethyl)-N-[(4-chlorophenyl)methyl]-N-methyl-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(2-chloroethyl)-N-[(4-chlorophenyl)methyl]-N-methyl-1,3,4-oxadiazol-2-amine
PubChem CID106957378
Molecular FormulaC12H13Cl2N3O
Molecular Weight286.16 g/mol
Exact Mass285.04
IUPAC Name5-(2-chloroethyl)-N-[(4-chlorophenyl)methyl]-N-methyl-1,3,4-oxadiazol-2-amine
SMILESCN(Cc1ccc(Cl)cc1)c1nnc(CCCl)o1
InChIInChI=1S/C12H13Cl2N3O/c1-17(8-9-2-4-10(14)5-3-9)12-16-15-11(18-12)6-7-13/h2-5H,6-8H2,1H3
InChIKeyBJOPYGFOQRJESL-UHFFFAOYSA-N
XLogP3.14
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)methyl]-N-methyl-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106959809
N-[(4-chlorophenyl)methyl]-N-methyl-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106959812
2-(2-chloroethyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole
CID 39347323
5-(2-chloroethyl)-N-(cyclopentylmethyl)-N-methyl-1,3,4-oxadiazol-2-amine
CID 106957705
5-(2-chloroethyl)-N-(2-ethoxyethyl)-N-methyl-1,3,4-oxadiazol-2-amine
CID 106958155
2-[benzyl-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethanol
CID 106957491
5-(2-chloroethyl)-N-(4-methoxyphenyl)-N-methyl-1,3,4-oxadiazol-2-amine
CID 106957099
5-[(tert-butylamino)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1,3,4-oxadiazol-2-amine
CID 106960172
N-benzyl-N-methyl-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106966869
1-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-methylamino]-3-methoxypropan-2-ol
CID 106957421
5-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine
CID 106957668
5-(2-chloroethyl)-N-methyl-N-(oxolan-2-ylmethyl)-1,3,4-oxadiazol-2-amine
CID 106957071

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-N-[(4-chlorophenyl)methyl]-N-methyl-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(2-chloroethyl)-N-[(4-chlorophenyl)methyl]-N-methyl-1,3,4-oxadiazol-2-amine (CID 106957378) is 5-(2-chloroethyl)-N-[(4-chlorophenyl)methyl]-N-methyl-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(2-chloroethyl)-N-[(4-chlorophenyl)methyl]-N-methyl-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(2-chloroethyl)-N-[(4-chlorophenyl)methyl]-N-methyl-1,3,4-oxadiazol-2-amine is CN(Cc1ccc(Cl)cc1)c1nnc(CCCl)o1.
What is the InChIKey of 5-(2-chloroethyl)-N-[(4-chlorophenyl)methyl]-N-methyl-1,3,4-oxadiazol-2-amine?
The InChIKey is BJOPYGFOQRJESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O/c1-17(8-9-2-4-10(14)5-3-9)12-16-15-11(18-12)6-7-13/h2-5H,6-8H2,1H3.
What are the key properties of 5-(2-chloroethyl)-N-[(4-chlorophenyl)methyl]-N-methyl-1,3,4-oxadiazol-2-amine?
5-(2-chloroethyl)-N-[(4-chlorophenyl)methyl]-N-methyl-1,3,4-oxadiazol-2-amine has a molecular weight of 286.16 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-N-[(4-chlorophenyl)methyl]-N-methyl-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106957378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).