N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylbut-2-en-1-amine

C15H19N3O — CID 106547122

IUPACN-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylbut-2-en-1-amine
SMILESCC(C)=CCNCc1nc(Cc2ccccc2)no1
InChIInChI=1S/C15H19N3O/c1-12(2)8-9-16-11-15-17-14(18-19-15)10-13-6-4-3-5-7-13/h3-8,16H,9-11H2,1-2H3
InChIKeyZHPSFXJZRRRFFT-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.72
Rot. Bonds6

About N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylbut-2-en-1-amine

N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylbut-2-en-1-amine (PubChem CID 106547122) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylbut-2-en-1-amine.

Molecular Properties

Compound NameN-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylbut-2-en-1-amine
PubChem CID106547122
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC NameN-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylbut-2-en-1-amine
SMILESCC(C)=CCNCc1nc(Cc2ccccc2)no1
InChIInChI=1S/C15H19N3O/c1-12(2)8-9-16-11-15-17-14(18-19-15)10-13-6-4-3-5-7-13/h3-8,16H,9-11H2,1-2H3
InChIKeyZHPSFXJZRRRFFT-UHFFFAOYSA-N
XLogP2.72
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-phenylmethanamine
CID 43663035
2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylamino]-N-methylacetamide
CID 43663077
3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylamino]-2,2-dimethylpropan-1-ol
CID 115359974
1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(1-methylcyclobutyl)methyl]methanamine
CID 106813128
N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 104760594
N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpentan-3-amine
CID 103746603
N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylbutan-2-amine
CID 43663072
N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-methylcyclopropan-1-amine
CID 113485424
N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)methanamine
CID 62118457
N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-N'-cyclopropyl-N'-methylethane-1,2-diamine
CID 62977426
2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylamino]-N-methylpropanamide
CID 61464371
N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-(furan-2-yl)ethanamine
CID 61024158

Frequently Asked Questions

What is the IUPAC name of N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylbut-2-en-1-amine?
The IUPAC name of N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylbut-2-en-1-amine (CID 106547122) is N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylbut-2-en-1-amine.
What is the SMILES notation for N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylbut-2-en-1-amine?
The canonical SMILES for N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylbut-2-en-1-amine is CC(C)=CCNCc1nc(Cc2ccccc2)no1.
What is the InChIKey of N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylbut-2-en-1-amine?
The InChIKey is ZHPSFXJZRRRFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-12(2)8-9-16-11-15-17-14(18-19-15)10-13-6-4-3-5-7-13/h3-8,16H,9-11H2,1-2H3.
What are the key properties of N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylbut-2-en-1-amine?
N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylbut-2-en-1-amine has a molecular weight of 257.34 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylbut-2-en-1-amine is sourced from PubChem (CID 106547122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).