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

C12H13Cl2N3O — CID 106957668

IUPAC5-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine
SMILESCC(c1ccc(Cl)cc1)N(C)c1nnc(CCl)o1
InChIInChI=1S/C12H13Cl2N3O/c1-8(9-3-5-10(14)6-4-9)17(2)12-16-15-11(7-13)18-12/h3-6,8H,7H2,1-2H3
InChIKeyJWGLAXHECJBKGD-UHFFFAOYSA-N
MW286.16 g/mol
LogP3.66
Rot. Bonds4

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

5-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine (PubChem CID 106957668) has the molecular formula C12H13Cl2N3O and a molecular weight of 286.16 g/mol. Its IUPAC name is 5-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine
PubChem CID106957668
Molecular FormulaC12H13Cl2N3O
Molecular Weight286.16 g/mol
Exact Mass285.04
IUPAC Name5-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine
SMILESCC(c1ccc(Cl)cc1)N(C)c1nnc(CCl)o1
InChIInChI=1S/C12H13Cl2N3O/c1-8(9-3-5-10(14)6-4-9)17(2)12-16-15-11(7-13)18-12/h3-6,8H,7H2,1-2H3
InChIKeyJWGLAXHECJBKGD-UHFFFAOYSA-N
XLogP3.66
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 53.66
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

5-(chloromethyl)-N-[1-(3-chlorophenyl)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine
CID 106957675
N-[1-(4-chlorophenyl)ethyl]-5-[(cyclopropylamino)methyl]-N-methyl-1,3,4-oxadiazol-2-amine
CID 106961055
4-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N,1,3-trimethylpyrazol-5-amine
CID 62979740
5-chloro-2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylaniline
CID 114846633
4-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-2,6-difluoro-N-methylaniline
CID 63565693
6-chloro-N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-propylpyrimidin-4-amine
CID 80940376
4-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-3-fluoro-N-methylpyridin-2-amine
CID 105383600
5-(2-chloroethyl)-N-[(4-chlorophenyl)methyl]-N-methyl-1,3,4-oxadiazol-2-amine
CID 106957378
4-(bromomethyl)-N-[1-(4-chlorophenyl)ethyl]-N,1,3-trimethylpyrazol-5-amine
CID 107083062
N-[(4-chlorophenyl)methyl]-N-methyl-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106959809
5-bromo-2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylaniline
CID 63568192
N-[1-(4-chlorophenyl)ethyl]-N,4-dimethylaniline
CID 121403567

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine (CID 106957668) is 5-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine is CC(c1ccc(Cl)cc1)N(C)c1nnc(CCl)o1.
What is the InChIKey of 5-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine?
The InChIKey is JWGLAXHECJBKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O/c1-8(9-3-5-10(14)6-4-9)17(2)12-16-15-11(7-13)18-12/h3-6,8H,7H2,1-2H3.
What are the key properties of 5-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine?
5-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine has a molecular weight of 286.16 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106957668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).