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

C12H17N3O2 — CID 79084042

IUPACN-[[5-(5-ethylfuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(-c2ccc(CC)o2)o1
InChIInChI=1S/C12H17N3O2/c1-3-7-13-8-11-14-15-12(17-11)10-6-5-9(4-2)16-10/h5-6,13H,3-4,7-8H2,1-2H3
InChIKeyHTYZGUGPRHXZJC-UHFFFAOYSA-N
MW235.29 g/mol
LogP2.39
Rot. Bonds6

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

N-[[5-(5-ethylfuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine (PubChem CID 79084042) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is N-[[5-(5-ethylfuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(5-ethylfuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
PubChem CID79084042
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC NameN-[[5-(5-ethylfuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(-c2ccc(CC)o2)o1
InChIInChI=1S/C12H17N3O2/c1-3-7-13-8-11-14-15-12(17-11)10-6-5-9(4-2)16-10/h5-6,13H,3-4,7-8H2,1-2H3
InChIKeyHTYZGUGPRHXZJC-UHFFFAOYSA-N
XLogP2.39
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(5-ethylfuran-2-yl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 79083781
3-[5-(5-ethylfuran-2-yl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 79084387
N-[[5-(2,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62138861
N-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 60672012
N-[[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62139410
N-[[5-(4-bromo-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62137390
N-[[5-(2-methyl-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62137568
N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62136683
N-[[5-(2-chloro-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 81461380
4-[5-(propylaminomethyl)-1,3,4-oxadiazol-2-yl]-1H-pyridin-2-one
CID 114039877
N-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62137383
3-[5-(5-ethylfuran-2-yl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine
CID 79083793

Frequently Asked Questions

What is the IUPAC name of N-[[5-(5-ethylfuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(5-ethylfuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine (CID 79084042) is N-[[5-(5-ethylfuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(5-ethylfuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(5-ethylfuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine is CCCNCc1nnc(-c2ccc(CC)o2)o1.
What is the InChIKey of N-[[5-(5-ethylfuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The InChIKey is HTYZGUGPRHXZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-3-7-13-8-11-14-15-12(17-11)10-6-5-9(4-2)16-10/h5-6,13H,3-4,7-8H2,1-2H3.
What are the key properties of N-[[5-(5-ethylfuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
N-[[5-(5-ethylfuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine has a molecular weight of 235.29 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(5-ethylfuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 79084042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).