1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride

C14H17BrClN3O — CID 120855098

IUPAC1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
SMILESCc1ccc(-c2nc(C3(N)CCCC3)no2)cc1Br.Cl
InChIInChI=1S/C14H16BrN3O.ClH/c1-9-4-5-10(8-11(9)15)12-17-13(18-19-12)14(16)6-2-3-7-14;/h4-5,8H,2-3,6-7,16H2,1H3;1H
InChIKeyPMANRBHABQOXDF-UHFFFAOYSA-N
MW358.67 g/mol
LogP3.96
Rot. Bonds2

About 1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride

1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride (PubChem CID 120855098) has the molecular formula C14H17BrClN3O and a molecular weight of 358.67 g/mol. Its IUPAC name is 1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
PubChem CID120855098
Molecular FormulaC14H17BrClN3O
Molecular Weight358.67 g/mol
Exact Mass357.02
IUPAC Name1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
SMILESCc1ccc(-c2nc(C3(N)CCCC3)no2)cc1Br.Cl
InChIInChI=1S/C14H16BrN3O.ClH/c1-9-4-5-10(8-11(9)15)12-17-13(18-19-12)14(16)6-2-3-7-14;/h4-5,8H,2-3,6-7,16H2,1H3;1H
InChIKeyPMANRBHABQOXDF-UHFFFAOYSA-N
XLogP3.96
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.67
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120853935
1-[5-(3,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
CID 61351934
1-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
CID 61353726
1-[5-(3,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120863388
1-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120854803
1-[5-(3-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120850184
1-[5-(2-bromo-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 114560827
1-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-3-methylcyclohexan-1-amine
CID 61352127
1-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120861722
1-[5-(1,3-benzothiazol-6-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120854176
1-[5-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120857444
1-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
CID 61351739

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride?
The IUPAC name of 1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride (CID 120855098) is 1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride is Cc1ccc(-c2nc(C3(N)CCCC3)no2)cc1Br.Cl.
What is the InChIKey of 1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride?
The InChIKey is PMANRBHABQOXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O.ClH/c1-9-4-5-10(8-11(9)15)12-17-13(18-19-12)14(16)6-2-3-7-14;/h4-5,8H,2-3,6-7,16H2,1H3;1H.
What are the key properties of 1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride?
1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride has a molecular weight of 358.67 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride is sourced from PubChem (CID 120855098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).