N-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine

C15H21N3O — CID 62341778

IUPACN-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
SMILESCCNCc1noc(-c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C15H21N3O/c1-5-16-10-13-17-14(19-18-13)11-6-8-12(9-7-11)15(2,3)4/h6-9,16H,5,10H2,1-4H3
InChIKeySWKQRODWVUSLSW-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.14
Rot. Bonds4

About N-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine

N-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine (PubChem CID 62341778) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is N-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
PubChem CID62341778
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC NameN-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
SMILESCCNCc1noc(-c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C15H21N3O/c1-5-16-10-13-17-14(19-18-13)11-6-8-12(9-7-11)15(2,3)4/h6-9,16H,5,10H2,1-4H3
InChIKeySWKQRODWVUSLSW-UHFFFAOYSA-N
XLogP3.14
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-Methyl-5-phenyl-1,2,4-oxadiazole
CID 136937
trans-3-{[(1R)-1-{4-[5-(4-Isobutylphenyl)-1,2,4-oxadiazol-3-yl]Phenyl}ethyl]amino}cyclobutanecarboxylic acid
CID 42610387
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]amino}pentanamide
CID 23648306
5-(4-Methylphenyl)-3-phenyl-1,2,4-oxadiazole
CID 577305
3-Cyclohexyl-5-phenyl-1,2,4-oxadiazole
CID 876263
N-ethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 3737087
3-Benzyl-5-phenyl-1,2,4-oxadiazole
CID 4215501
4-(3-Butyl-[1,2,4]oxadiazol-5-yl)-N-(3,3-dimethyl-butyl)-benzamide
CID 9797557
N-[(2,2-dimethylcyclopentyl)methyl]-4-[5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 10386016
N-(3,3-Dimethyl-butyl)-4-(3-phenyl-[1,2,4]oxadiazol-5-yl)-benzamide
CID 11078601
4-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-N-[(2,2-dimethylcyclopentyl)methyl]benzamide
CID 21361503
N-[(2,2-dimethylcyclopentyl)methyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 21361566

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine?
The IUPAC name of N-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine (CID 62341778) is N-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine is CCNCc1noc(-c2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of N-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine?
The InChIKey is SWKQRODWVUSLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-5-16-10-13-17-14(19-18-13)11-6-8-12(9-7-11)15(2,3)4/h6-9,16H,5,10H2,1-4H3.
What are the key properties of N-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine?
N-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine has a molecular weight of 259.35 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine is sourced from PubChem (CID 62341778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).