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

C12H14ClN3O2 — CID 106957099

IUPAC5-(2-chloroethyl)-N-(4-methoxyphenyl)-N-methyl-1,3,4-oxadiazol-2-amine
SMILESCOc1ccc(N(C)c2nnc(CCCl)o2)cc1
InChIInChI=1S/C12H14ClN3O2/c1-16(9-3-5-10(17-2)6-4-9)12-15-14-11(18-12)7-8-13/h3-6H,7-8H2,1-2H3
InChIKeyCFRFLHTYNYJTOF-UHFFFAOYSA-N
MW267.72 g/mol
LogP2.63
Rot. Bonds5

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

5-(2-chloroethyl)-N-(4-methoxyphenyl)-N-methyl-1,3,4-oxadiazol-2-amine (PubChem CID 106957099) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is 5-(2-chloroethyl)-N-(4-methoxyphenyl)-N-methyl-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(2-chloroethyl)-N-(4-methoxyphenyl)-N-methyl-1,3,4-oxadiazol-2-amine
PubChem CID106957099
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name5-(2-chloroethyl)-N-(4-methoxyphenyl)-N-methyl-1,3,4-oxadiazol-2-amine
SMILESCOc1ccc(N(C)c2nnc(CCCl)o2)cc1
InChIInChI=1S/C12H14ClN3O2/c1-16(9-3-5-10(17-2)6-4-9)12-15-14-11(18-12)7-8-13/h3-6H,7-8H2,1-2H3
InChIKeyCFRFLHTYNYJTOF-UHFFFAOYSA-N
XLogP2.63
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroethyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 43513285
5-(2-aminoethyl)-N-(4-fluorophenyl)-N-methyl-1,3,4-oxadiazol-2-amine
CID 106970572
4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline
CID 39355727
5-(2-chloroethyl)-N-[(4-chlorophenyl)methyl]-N-methyl-1,3,4-oxadiazol-2-amine
CID 106957378
1-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-methylamino]-3-methoxypropan-2-ol
CID 106957421
4-methoxy-N-(4-methoxyphenyl)-N-methylaniline;hydrochloride
CID 175476332
2-(2-chloroethyl)-5-propyl-1,3,4-oxadiazole
CID 43513170
5-(ethylaminomethyl)-N-methyl-N-phenyl-1,3,4-oxadiazol-2-amine
CID 106967692
N-(4-fluorophenyl)-N-methyl-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106970569
2-[(4-tert-butylphenoxy)methyl]-5-(2-chloroethyl)-1,3,4-oxadiazole
CID 39404103
5-(2-chloroethyl)-N-(cyclopentylmethyl)-N-methyl-1,3,4-oxadiazol-2-amine
CID 106957705
N-[(4-methoxyphenyl)methyl]-N-methyl-5-propyl-1,3,4-oxadiazole-2-carboxamide
CID 56865237

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-N-(4-methoxyphenyl)-N-methyl-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(2-chloroethyl)-N-(4-methoxyphenyl)-N-methyl-1,3,4-oxadiazol-2-amine (CID 106957099) is 5-(2-chloroethyl)-N-(4-methoxyphenyl)-N-methyl-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(2-chloroethyl)-N-(4-methoxyphenyl)-N-methyl-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(2-chloroethyl)-N-(4-methoxyphenyl)-N-methyl-1,3,4-oxadiazol-2-amine is COc1ccc(N(C)c2nnc(CCCl)o2)cc1.
What is the InChIKey of 5-(2-chloroethyl)-N-(4-methoxyphenyl)-N-methyl-1,3,4-oxadiazol-2-amine?
The InChIKey is CFRFLHTYNYJTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c1-16(9-3-5-10(17-2)6-4-9)12-15-14-11(18-12)7-8-13/h3-6H,7-8H2,1-2H3.
What are the key properties of 5-(2-chloroethyl)-N-(4-methoxyphenyl)-N-methyl-1,3,4-oxadiazol-2-amine?
5-(2-chloroethyl)-N-(4-methoxyphenyl)-N-methyl-1,3,4-oxadiazol-2-amine has a molecular weight of 267.72 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-N-(4-methoxyphenyl)-N-methyl-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106957099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).