5-(chloromethyl)-N-(3-ethoxyphenyl)-1,3,4-oxadiazol-2-amine

C11H12ClN3O2 — CID 106957194

IUPAC5-(chloromethyl)-N-(3-ethoxyphenyl)-1,3,4-oxadiazol-2-amine
SMILESCCOc1cccc(Nc2nnc(CCl)o2)c1
InChIInChI=1S/C11H12ClN3O2/c1-2-16-9-5-3-4-8(6-9)13-11-15-14-10(7-12)17-11/h3-6H,2,7H2,1H3,(H,13,15)
InChIKeyUAUHTZYXLQKLKS-UHFFFAOYSA-N
MW253.69 g/mol
LogP2.95
Rot. Bonds5

About 5-(chloromethyl)-N-(3-ethoxyphenyl)-1,3,4-oxadiazol-2-amine

5-(chloromethyl)-N-(3-ethoxyphenyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106957194) has the molecular formula C11H12ClN3O2 and a molecular weight of 253.69 g/mol. Its IUPAC name is 5-(chloromethyl)-N-(3-ethoxyphenyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(chloromethyl)-N-(3-ethoxyphenyl)-1,3,4-oxadiazol-2-amine
PubChem CID106957194
Molecular FormulaC11H12ClN3O2
Molecular Weight253.69 g/mol
Exact Mass253.06
IUPAC Name5-(chloromethyl)-N-(3-ethoxyphenyl)-1,3,4-oxadiazol-2-amine
SMILESCCOc1cccc(Nc2nnc(CCl)o2)c1
InChIInChI=1S/C11H12ClN3O2/c1-2-16-9-5-3-4-8(6-9)13-11-15-14-10(7-12)17-11/h3-6H,2,7H2,1H3,(H,13,15)
InChIKeyUAUHTZYXLQKLKS-UHFFFAOYSA-N
XLogP2.95
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(chloromethyl)-N-(3-phenoxyphenyl)-1,3,4-oxadiazol-2-amine
CID 106957175
N-(3-ethoxyphenyl)-1,3-benzoxazol-2-amine
CID 53419157
N-(3-ethoxyphenyl)hydroxylamine
CID 13347158
N-tert-butyl-3-ethoxyaniline
CID 58745523
N-(4-ethoxyphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106966280
5-(chloromethyl)-N-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-amine
CID 106957569
5-(aminomethyl)-N-(4-ethoxy-3-fluorophenyl)-1,3,4-oxadiazol-2-amine
CID 106964549
2-(3-chloropropyl)-5-[(3-ethoxyphenoxy)methyl]-1,3,4-oxadiazole
CID 39416017
5-(chloromethyl)-N-pyridin-2-yl-1,3,4-oxadiazol-2-amine
CID 106958159
6-bromo-N-(3-ethoxyphenyl)pyridin-2-amine
CID 63961957
2,6-dichloro-N-(3-ethoxyphenyl)-4-fluoroaniline
CID 141222673
5-[(tert-butylamino)methyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine
CID 106967981

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-N-(3-ethoxyphenyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(chloromethyl)-N-(3-ethoxyphenyl)-1,3,4-oxadiazol-2-amine (CID 106957194) is 5-(chloromethyl)-N-(3-ethoxyphenyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(chloromethyl)-N-(3-ethoxyphenyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(chloromethyl)-N-(3-ethoxyphenyl)-1,3,4-oxadiazol-2-amine is CCOc1cccc(Nc2nnc(CCl)o2)c1.
What is the InChIKey of 5-(chloromethyl)-N-(3-ethoxyphenyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is UAUHTZYXLQKLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2/c1-2-16-9-5-3-4-8(6-9)13-11-15-14-10(7-12)17-11/h3-6H,2,7H2,1H3,(H,13,15).
What are the key properties of 5-(chloromethyl)-N-(3-ethoxyphenyl)-1,3,4-oxadiazol-2-amine?
5-(chloromethyl)-N-(3-ethoxyphenyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 253.69 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-N-(3-ethoxyphenyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106957194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).