N-(4-chloro-2,5-dimethoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine

C12H13Cl2N3O3 — CID 106958974

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine
SMILESCOc1cc(Nc2nnc(C(C)Cl)o2)c(OC)cc1Cl
InChIInChI=1S/C12H13Cl2N3O3/c1-6(13)11-16-17-12(20-11)15-8-5-9(18-2)7(14)4-10(8)19-3/h4-6H,1-3H3,(H,15,17)
InChIKeySEVXYCMQTZSNNN-UHFFFAOYSA-N
MW318.16 g/mol
LogP3.78
Rot. Bonds5

About N-(4-chloro-2,5-dimethoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine

N-(4-chloro-2,5-dimethoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106958974) has the molecular formula C12H13Cl2N3O3 and a molecular weight of 318.16 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine
PubChem CID106958974
Molecular FormulaC12H13Cl2N3O3
Molecular Weight318.16 g/mol
Exact Mass317.03
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine
SMILESCOc1cc(Nc2nnc(C(C)Cl)o2)c(OC)cc1Cl
InChIInChI=1S/C12H13Cl2N3O3/c1-6(13)11-16-17-12(20-11)15-8-5-9(18-2)7(14)4-10(8)19-3/h4-6H,1-3H3,(H,15,17)
InChIKeySEVXYCMQTZSNNN-UHFFFAOYSA-N
XLogP3.78
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-2,5-dimethoxyphenyl)-5-[1-(methylamino)ethyl]-1,3,4-oxadiazol-2-amine
CID 106966463
5-(1-chloroethyl)-N-(2-chloro-4-iodophenyl)-1,3,4-oxadiazol-2-amine
CID 107605220
N-(4-bromo-2-chlorophenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106956558
N-(4-chloro-2-methoxy-5-methylphenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106966366
N-(2-bromo-5-methylphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106958341
6-chloro-N-(4-chloro-2,5-dimethoxyphenyl)pyridazin-3-amine
CID 43329630
5-bromo-N-(4-chloro-2,5-dimethoxyphenyl)pyrimidin-4-amine
CID 66340346
6-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 112854664
4-chloro-2,5-dimethoxy-N-(3-methylbutan-2-yl)aniline
CID 43192175
6-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-4,5-dimethylpyridazin-3-amine
CID 63271923
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938875
5,6-dichloro-N-(4,5-dichloro-2-methoxyphenyl)-1,3-benzoxazol-2-amine
CID 139785868

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine (CID 106958974) is N-(4-chloro-2,5-dimethoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine is COc1cc(Nc2nnc(C(C)Cl)o2)c(OC)cc1Cl.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is SEVXYCMQTZSNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O3/c1-6(13)11-16-17-12(20-11)15-8-5-9(18-2)7(14)4-10(8)19-3/h4-6H,1-3H3,(H,15,17).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine?
N-(4-chloro-2,5-dimethoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 318.16 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106958974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).