5-(1-chloroethyl)-N-methyl-N-(2-methylphenyl)-1,3,4-oxadiazol-2-amine

C12H14ClN3O — CID 106957112

IUPAC5-(1-chloroethyl)-N-methyl-N-(2-methylphenyl)-1,3,4-oxadiazol-2-amine
SMILESCc1ccccc1N(C)c1nnc(C(C)Cl)o1
InChIInChI=1S/C12H14ClN3O/c1-8-6-4-5-7-10(8)16(3)12-15-14-11(17-12)9(2)13/h4-7,9H,1-3H3
InChIKeyKRUZEUZBCWGDIO-UHFFFAOYSA-N
MW251.72 g/mol
LogP3.45
Rot. Bonds3

About 5-(1-chloroethyl)-N-methyl-N-(2-methylphenyl)-1,3,4-oxadiazol-2-amine

5-(1-chloroethyl)-N-methyl-N-(2-methylphenyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106957112) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 5-(1-chloroethyl)-N-methyl-N-(2-methylphenyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(1-chloroethyl)-N-methyl-N-(2-methylphenyl)-1,3,4-oxadiazol-2-amine
PubChem CID106957112
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name5-(1-chloroethyl)-N-methyl-N-(2-methylphenyl)-1,3,4-oxadiazol-2-amine
SMILESCc1ccccc1N(C)c1nnc(C(C)Cl)o1
InChIInChI=1S/C12H14ClN3O/c1-8-6-4-5-7-10(8)16(3)12-15-14-11(17-12)9(2)13/h4-7,9H,1-3H3
InChIKeyKRUZEUZBCWGDIO-UHFFFAOYSA-N
XLogP3.45
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-N-methyl-N-(2-methylphenyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(1-chloroethyl)-N-methyl-N-(2-methylphenyl)-1,3,4-oxadiazol-2-amine (CID 106957112) is 5-(1-chloroethyl)-N-methyl-N-(2-methylphenyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(1-chloroethyl)-N-methyl-N-(2-methylphenyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(1-chloroethyl)-N-methyl-N-(2-methylphenyl)-1,3,4-oxadiazol-2-amine is Cc1ccccc1N(C)c1nnc(C(C)Cl)o1.
What is the InChIKey of 5-(1-chloroethyl)-N-methyl-N-(2-methylphenyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is KRUZEUZBCWGDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-8-6-4-5-7-10(8)16(3)12-15-14-11(17-12)9(2)13/h4-7,9H,1-3H3.
What are the key properties of 5-(1-chloroethyl)-N-methyl-N-(2-methylphenyl)-1,3,4-oxadiazol-2-amine?
5-(1-chloroethyl)-N-methyl-N-(2-methylphenyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 251.72 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-N-methyl-N-(2-methylphenyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106957112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).