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

C11H11Cl2N3O — CID 106958965

IUPAC5-(1-chloroethyl)-N-(3-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-amine
SMILESCc1c(Cl)cccc1Nc1nnc(C(C)Cl)o1
InChIInChI=1S/C11H11Cl2N3O/c1-6-8(13)4-3-5-9(6)14-11-16-15-10(17-11)7(2)12/h3-5,7H,1-2H3,(H,14,16)
InChIKeyPSVBMRCNLQHCAY-UHFFFAOYSA-N
MW272.13 g/mol
LogP4.07
Rot. Bonds3

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

5-(1-chloroethyl)-N-(3-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106958965) has the molecular formula C11H11Cl2N3O and a molecular weight of 272.13 g/mol. Its IUPAC name is 5-(1-chloroethyl)-N-(3-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(1-chloroethyl)-N-(3-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-amine
PubChem CID106958965
Molecular FormulaC11H11Cl2N3O
Molecular Weight272.13 g/mol
Exact Mass271.03
IUPAC Name5-(1-chloroethyl)-N-(3-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-amine
SMILESCc1c(Cl)cccc1Nc1nnc(C(C)Cl)o1
InChIInChI=1S/C11H11Cl2N3O/c1-6-8(13)4-3-5-9(6)14-11-16-15-10(17-11)7(2)12/h3-5,7H,1-2H3,(H,14,16)
InChIKeyPSVBMRCNLQHCAY-UHFFFAOYSA-N
XLogP4.07
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.13
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(1-chloroethyl)-N-(2,3-difluorophenyl)-1,3,4-oxadiazol-2-amine
CID 106956850
5-(1-aminoethyl)-N-(2-bromo-3-chlorophenyl)-1,3,4-oxadiazol-2-amine
CID 106967337
N-(3-chloro-2-methylphenyl)-5-methylsulfonyl-1,3,4-oxadiazol-2-amine
CID 141363682
5-(1-chloroethyl)-N-(2-chloro-4-iodophenyl)-1,3,4-oxadiazol-2-amine
CID 107605220
5-(1-chloroethyl)-N-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-amine
CID 106956414
N-(2-bromo-5-methylphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106958341
5-(1-chloroethyl)-N-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-amine
CID 106959040
N-(4-chloro-2,5-dimethoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106958974
N-(2,3-dimethylphenyl)-5-[1-(ethylamino)ethyl]-1,3,4-oxadiazol-2-amine
CID 106967995
5-(1-chloroethyl)-N-(4-phenylphenyl)-1,3,4-oxadiazol-2-amine
CID 106957474
N-(4-bromo-2-fluorophenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106959002
N-(2,3-dichlorophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106967190

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-N-(3-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(1-chloroethyl)-N-(3-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-amine (CID 106958965) is 5-(1-chloroethyl)-N-(3-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(1-chloroethyl)-N-(3-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(1-chloroethyl)-N-(3-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-amine is Cc1c(Cl)cccc1Nc1nnc(C(C)Cl)o1.
What is the InChIKey of 5-(1-chloroethyl)-N-(3-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is PSVBMRCNLQHCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2N3O/c1-6-8(13)4-3-5-9(6)14-11-16-15-10(17-11)7(2)12/h3-5,7H,1-2H3,(H,14,16).
What are the key properties of 5-(1-chloroethyl)-N-(3-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-amine?
5-(1-chloroethyl)-N-(3-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 272.13 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-N-(3-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106958965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).