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

C12H17N3O2 — CID 60672012

IUPACN-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(-c2cc(C)oc2C)o1
InChIInChI=1S/C12H17N3O2/c1-4-5-13-7-11-14-15-12(17-11)10-6-8(2)16-9(10)3/h6,13H,4-5,7H2,1-3H3
InChIKeyYATCSGGNCIFCJZ-UHFFFAOYSA-N
MW235.29 g/mol
LogP2.45
Rot. Bonds5

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

N-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine (PubChem CID 60672012) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is N-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
PubChem CID60672012
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC NameN-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(-c2cc(C)oc2C)o1
InChIInChI=1S/C12H17N3O2/c1-4-5-13-7-11-14-15-12(17-11)10-6-8(2)16-9(10)3/h6,13H,4-5,7H2,1-3H3
InChIKeyYATCSGGNCIFCJZ-UHFFFAOYSA-N
XLogP2.45
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.45
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-(2,5-Dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl)thio)acetamide
CID 42208984
(1S)-1-(2,5-dimethylfuran-3-yl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 97825366
(1S)-1-(2,5-dimethylfuran-3-yl)-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 99821666
(2,5-dimethylfuran-3-yl)-[(2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)azepan-1-yl]methanone
CID 164633390
2-(2,5-Dimethylfuran-3-yl)-5-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3,4-oxadiazole
CID 8373704
3-Chloro-1-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl]-5-(trifluoromethyl)pyridin-2-one
CID 8410180
(2-Chloro-6-fluorophenyl)methyl-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl]-methylazanium
CID 8452882
[5-(2,5-Dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 8595734
N-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine
CID 8595735
[5-(2,5-Dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9117613
[5-(2,5-Dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9254993
2-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]-N-(3-fluorophenyl)acetamide
CID 9254994

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine (CID 60672012) is N-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine is CCCNCc1nnc(-c2cc(C)oc2C)o1.
What is the InChIKey of N-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The InChIKey is YATCSGGNCIFCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-4-5-13-7-11-14-15-12(17-11)10-6-8(2)16-9(10)3/h6,13H,4-5,7H2,1-3H3.
What are the key properties of N-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
N-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine has a molecular weight of 235.29 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 60672012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).