3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine

C12H23N3O — CID 62138165

IUPAC3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine
SMILESCCNCCCc1nnc(CC(C)(C)C)o1
InChIInChI=1S/C12H23N3O/c1-5-13-8-6-7-10-14-15-11(16-10)9-12(2,3)4/h13H,5-9H2,1-4H3
InChIKeyKSOAUWIOMUTVNO-UHFFFAOYSA-N
MW225.34 g/mol
LogP2.20
Rot. Bonds6

About 3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine

3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine (PubChem CID 62138165) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine.

Molecular Properties

Compound Name3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine
PubChem CID62138165
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine
SMILESCCNCCCc1nnc(CC(C)(C)C)o1
InChIInChI=1S/C12H23N3O/c1-5-13-8-6-7-10-14-15-11(16-10)9-12(2,3)4/h13H,5-9H2,1-4H3
InChIKeyKSOAUWIOMUTVNO-UHFFFAOYSA-N
XLogP2.20
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 52.20
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-ethyl-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62137800
N-ethyl-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 104632933
N-ethyl-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62138167
2-(2,2-dimethylpropyl)-5-(3-methylsulfanylpropyl)-1,3,4-oxadiazole
CID 139483760
3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-N-ethylpropan-1-amine
CID 62136737
2-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 62071124
3-[5-(2,2-dimethylcyclopropyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine
CID 107003036
N-ethyl-3-[5-(2,4,5-trimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 65152299
3-[5-(2-methoxy-2-methylpropyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 103022424
1-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine
CID 62138099
1-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
CID 62164103
3-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine
CID 55039217

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine?
The IUPAC name of 3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine (CID 62138165) is 3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine.
What is the SMILES notation for 3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine?
The canonical SMILES for 3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine is CCNCCCc1nnc(CC(C)(C)C)o1.
What is the InChIKey of 3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine?
The InChIKey is KSOAUWIOMUTVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-5-13-8-6-7-10-14-15-11(16-10)9-12(2,3)4/h13H,5-9H2,1-4H3.
What are the key properties of 3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine?
3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine has a molecular weight of 225.34 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine is sourced from PubChem (CID 62138165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).