2-methyl-3-[5-(2-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline

C18H17N3O — CID 19330699

IUPAC2-methyl-3-[5-(2-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline
SMILESCc1c(N)cccc1-c1noc(C2CC2c2ccccc2)n1
InChIInChI=1S/C18H17N3O/c1-11-13(8-5-9-16(11)19)17-20-18(22-21-17)15-10-14(15)12-6-3-2-4-7-12/h2-9,14-15H,10,19H2,1H3
InChIKeyAZUAKGIAEAATIK-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.90
Rot. Bonds3

About 2-methyl-3-[5-(2-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline

2-methyl-3-[5-(2-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline (PubChem CID 19330699) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-methyl-3-[5-(2-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline.

Molecular Properties

Compound Name2-methyl-3-[5-(2-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline
PubChem CID19330699
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name2-methyl-3-[5-(2-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline
SMILESCc1c(N)cccc1-c1noc(C2CC2c2ccccc2)n1
InChIInChI=1S/C18H17N3O/c1-11-13(8-5-9-16(11)19)17-20-18(22-21-17)15-10-14(15)12-6-3-2-4-7-12/h2-9,14-15H,10,19H2,1H3
InChIKeyAZUAKGIAEAATIK-UHFFFAOYSA-N
XLogP3.90
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(2-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline
CID 78953395
3-chloro-5-(2-phenylcyclopropyl)-1,2,4-oxadiazole
CID 112572113
5-[2-(4-chlorophenyl)cyclopropyl]-3-phenyl-1,2,4-oxadiazole
CID 19324469
2-[5-(7-bicyclo[4.1.0]heptanyl)-1,2,4-oxadiazol-3-yl]aniline
CID 79884910
3-(1-chloropropyl)-5-(2-phenylcyclopropyl)-1,2,4-oxadiazole
CID 103095703
5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-(4-methyl-1,3-oxazol-5-yl)-1,2,4-oxadiazole
CID 166252668
3-[5-(3-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline
CID 19330655
5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-(3-methyl-1,2-thiazol-4-yl)-1,2,4-oxadiazole
CID 166332360
3-[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline
CID 19330739
1-[5-(2-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-ol
CID 103096443
3-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline
CID 19330658
4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
CID 66240481

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[5-(2-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline?
The IUPAC name of 2-methyl-3-[5-(2-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline (CID 19330699) is 2-methyl-3-[5-(2-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline.
What is the SMILES notation for 2-methyl-3-[5-(2-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline?
The canonical SMILES for 2-methyl-3-[5-(2-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline is Cc1c(N)cccc1-c1noc(C2CC2c2ccccc2)n1.
What is the InChIKey of 2-methyl-3-[5-(2-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline?
The InChIKey is AZUAKGIAEAATIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O/c1-11-13(8-5-9-16(11)19)17-20-18(22-21-17)15-10-14(15)12-6-3-2-4-7-12/h2-9,14-15H,10,19H2,1H3.
What are the key properties of 2-methyl-3-[5-(2-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline?
2-methyl-3-[5-(2-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline has a molecular weight of 291.35 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[5-(2-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline is sourced from PubChem (CID 19330699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).