3-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methylpropan-1-amine

C13H17N3O — CID 43152030

IUPAC3-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methylpropan-1-amine
SMILESCNCCCc1nc(Cc2ccccc2)no1
InChIInChI=1S/C13H17N3O/c1-14-9-5-8-13-15-12(16-17-13)10-11-6-3-2-4-7-11/h2-4,6-7,14H,5,8-10H2,1H3
InChIKeyVVMDCTGJEZOHER-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.81
Rot. Bonds6

About 3-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methylpropan-1-amine

3-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methylpropan-1-amine (PubChem CID 43152030) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methylpropan-1-amine
PubChem CID43152030
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name3-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methylpropan-1-amine
SMILESCNCCCc1nc(Cc2ccccc2)no1
InChIInChI=1S/C13H17N3O/c1-14-9-5-8-13-15-12(16-17-13)10-11-6-3-2-4-7-11/h2-4,6-7,14H,5,8-10H2,1H3
InChIKeyVVMDCTGJEZOHER-UHFFFAOYSA-N
XLogP1.81
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-5-(3-chloropropyl)-1,2,4-oxadiazole
CID 43513464
3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 62901278
3-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-methylpropan-1-amine
CID 43152043
N-methyl-2-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 55061768
N-methyl-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 62694112
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]-1-phenylmethanamine
CID 43663035
N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-methylcyclopropan-1-amine
CID 113485424
3-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 43452580
3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 16767874
N-[3-(3-propyl-1,2,4-oxadiazol-5-yl)propyl]aniline
CID 60838055
N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-methylsulfanylpropanamide
CID 118781230

Frequently Asked Questions

What is the IUPAC name of 3-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methylpropan-1-amine?
The IUPAC name of 3-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methylpropan-1-amine (CID 43152030) is 3-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methylpropan-1-amine.
What is the SMILES notation for 3-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methylpropan-1-amine?
The canonical SMILES for 3-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methylpropan-1-amine is CNCCCc1nc(Cc2ccccc2)no1.
What is the InChIKey of 3-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methylpropan-1-amine?
The InChIKey is VVMDCTGJEZOHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-14-9-5-8-13-15-12(16-17-13)10-11-6-3-2-4-7-11/h2-4,6-7,14H,5,8-10H2,1H3.
What are the key properties of 3-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methylpropan-1-amine?
3-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methylpropan-1-amine has a molecular weight of 231.30 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methylpropan-1-amine is sourced from PubChem (CID 43152030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).