2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine

C17H23N3O — CID 63350679

IUPAC2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
SMILESCc1cccc(Cc2noc(C3CCCCCC3N)n2)c1
InChIInChI=1S/C17H23N3O/c1-12-6-5-7-13(10-12)11-16-19-17(21-20-16)14-8-3-2-4-9-15(14)18/h5-7,10,14-15H,2-4,8-9,11,18H2,1H3
InChIKeyURAGPSJBBODIEQ-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.34
Rot. Bonds3

About 2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine

2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine (PubChem CID 63350679) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine.

Molecular Properties

Compound Name2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
PubChem CID63350679
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
SMILESCc1cccc(Cc2noc(C3CCCCCC3N)n2)c1
InChIInChI=1S/C17H23N3O/c1-12-6-5-7-13(10-12)11-16-19-17(21-20-16)14-8-3-2-4-9-15(14)18/h5-7,10,14-15H,2-4,8-9,11,18H2,1H3
InChIKeyURAGPSJBBODIEQ-UHFFFAOYSA-N
XLogP3.34
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1S,2R)-2-[3-[(3-methoxy-4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 154771318
N-ethyl-2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 63350856
2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 63351048
3-[(3-methylphenyl)methyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 102780864
3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]oxan-4-ol
CID 106474101
2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 63350963
4-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 63345462
3-[(3-methylphenyl)methyl]-5-[(3S)-piperidin-3-yl]-1,2,4-oxadiazole
CID 104911769
2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol
CID 63345954
2-methyl-2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 83209959
2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 79077058
2-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 63349993

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
The IUPAC name of 2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine (CID 63350679) is 2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine.
What is the SMILES notation for 2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
The canonical SMILES for 2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine is Cc1cccc(Cc2noc(C3CCCCCC3N)n2)c1.
What is the InChIKey of 2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
The InChIKey is URAGPSJBBODIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-12-6-5-7-13(10-12)11-16-19-17(21-20-16)14-8-3-2-4-9-15(14)18/h5-7,10,14-15H,2-4,8-9,11,18H2,1H3.
What are the key properties of 2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine has a molecular weight of 285.39 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine is sourced from PubChem (CID 63350679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).