1-[5-[(4-chloro-2-methylphenoxy)-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

C20H21Cl2N3O2 — CID 120863817

IUPAC1-[5-[(4-chloro-2-methylphenoxy)-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCc1cc(Cl)ccc1OC(c1ccccc1)c1nc(C2(N)CCC2)no1.Cl
InChIInChI=1S/C20H20ClN3O2.ClH/c1-13-12-15(21)8-9-16(13)25-17(14-6-3-2-4-7-14)18-23-19(24-26-18)20(22)10-5-11-20;/h2-4,6-9,12,17H,5,10-11,22H2,1H3;1H
InChIKeyABYJIVUCSDYHAG-UHFFFAOYSA-N
MW406.31 g/mol
LogP4.96
Rot. Bonds5

About 1-[5-[(4-chloro-2-methylphenoxy)-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

1-[5-[(4-chloro-2-methylphenoxy)-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (PubChem CID 120863817) has the molecular formula C20H21Cl2N3O2 and a molecular weight of 406.31 g/mol. Its IUPAC name is 1-[5-[(4-chloro-2-methylphenoxy)-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[(4-chloro-2-methylphenoxy)-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
PubChem CID120863817
Molecular FormulaC20H21Cl2N3O2
Molecular Weight406.31 g/mol
Exact Mass405.10
IUPAC Name1-[5-[(4-chloro-2-methylphenoxy)-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCc1cc(Cl)ccc1OC(c1ccccc1)c1nc(C2(N)CCC2)no1.Cl
InChIInChI=1S/C20H20ClN3O2.ClH/c1-13-12-15(21)8-9-16(13)25-17(14-6-3-2-4-7-14)18-23-19(24-26-18)20(22)10-5-11-20;/h2-4,6-9,12,17H,5,10-11,22H2,1H3;1H
InChIKeyABYJIVUCSDYHAG-UHFFFAOYSA-N
XLogP4.96
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[5-[(4-chloro-2-methylphenoxy)-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride with MolForge

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Related Compounds

1-[5-[(2,5-dichlorophenoxy)-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120859103
1-[5-[(2-chloro-4-fluorophenoxy)-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120864599
1-[5-[(3,4-difluorophenoxy)-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120851660
1-[5-[1-(2,4-dichlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120861132
1-[5-[1-(2,4-dichlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120853160
1-[5-[(2,4-dimethylphenyl)sulfanyl-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120861473
1-[5-[1-(2-chloro-5-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862814
1-[5-[1-(2,5-dichlorophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120858803
1-[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120859241
1-[5-(1-phenoxyethyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120853877
1-[5-[dimethylamino(phenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120855328
1-[5-[1-(4-phenylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120859641

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-chloro-2-methylphenoxy)-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The IUPAC name of 1-[5-[(4-chloro-2-methylphenoxy)-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (CID 120863817) is 1-[5-[(4-chloro-2-methylphenoxy)-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-[(4-chloro-2-methylphenoxy)-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-[(4-chloro-2-methylphenoxy)-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is Cc1cc(Cl)ccc1OC(c1ccccc1)c1nc(C2(N)CCC2)no1.Cl.
What is the InChIKey of 1-[5-[(4-chloro-2-methylphenoxy)-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The InChIKey is ABYJIVUCSDYHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2.ClH/c1-13-12-15(21)8-9-16(13)25-17(14-6-3-2-4-7-14)18-23-19(24-26-18)20(22)10-5-11-20;/h2-4,6-9,12,17H,5,10-11,22H2,1H3;1H.
What are the key properties of 1-[5-[(4-chloro-2-methylphenoxy)-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
1-[5-[(4-chloro-2-methylphenoxy)-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride has a molecular weight of 406.31 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-chloro-2-methylphenoxy)-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 120863817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).