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

C13H17N3O — CID 55039594

IUPACN-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine
SMILESCCCNCc1nnc(Cc2ccccc2)o1
InChIInChI=1S/C13H17N3O/c1-2-8-14-10-13-16-15-12(17-13)9-11-6-4-3-5-7-11/h3-7,14H,2,8-10H2,1H3
InChIKeyJYJIESAJZOZTNU-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.16
Rot. Bonds6

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

N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine (PubChem CID 55039594) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine
PubChem CID55039594
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC NameN-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine
SMILESCCCNCc1nnc(Cc2ccccc2)o1
InChIInChI=1S/C13H17N3O/c1-2-8-14-10-13-16-15-12(17-13)9-11-6-4-3-5-7-11/h3-7,14H,2,8-10H2,1H3
InChIKeyJYJIESAJZOZTNU-UHFFFAOYSA-N
XLogP2.16
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 ≤ 52.16
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

N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]pentan-1-amine
CID 110653325
N-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62139413
N-[[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62505322
N-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62138306
N-[[5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 55039546
2-benzyl-5-propyl-1,3,4-oxadiazole
CID 14949002
N-(1-phenylpropan-2-yl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106960985
N-ethyl-N-phenyl-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106967964
5-benzyl-N-propyl-1,3,4-oxadiazole-2-carboxamide
CID 110393170
N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-2,4,6-trimethylaniline
CID 110653353
2-benzyl-5-(bromomethyl)-1,3,4-oxadiazole
CID 89104418
N-benzylpropan-1-amine;ethane;propane
CID 145164103

Frequently Asked Questions

What is the IUPAC name of N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine (CID 55039594) is N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine is CCCNCc1nnc(Cc2ccccc2)o1.
What is the InChIKey of N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine?
The InChIKey is JYJIESAJZOZTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-2-8-14-10-13-16-15-12(17-13)9-11-6-4-3-5-7-11/h3-7,14H,2,8-10H2,1H3.
What are the key properties of N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine?
N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine has a molecular weight of 231.30 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 55039594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).