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

C12H22N4O — CID 115081578

IUPACN-methyl-3-[3-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCNCCCc1nc(CC2CCN(C)C2)no1
InChIInChI=1S/C12H22N4O/c1-13-6-3-4-12-14-11(15-17-12)8-10-5-7-16(2)9-10/h10,13H,3-9H2,1-2H3
InChIKeyDJZXJOHVXIYKPB-UHFFFAOYSA-N
MW238.33 g/mol
LogP0.72
Rot. Bonds6

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

N-methyl-3-[3-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine (PubChem CID 115081578) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is N-methyl-3-[3-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[3-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
PubChem CID115081578
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC NameN-methyl-3-[3-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCNCCCc1nc(CC2CCN(C)C2)no1
InChIInChI=1S/C12H22N4O/c1-13-6-3-4-12-14-11(15-17-12)8-10-5-7-16(2)9-10/h10,13H,3-9H2,1-2H3
InChIKeyDJZXJOHVXIYKPB-UHFFFAOYSA-N
XLogP0.72
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.72
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

N-methyl-1-[3-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 115081022
N-methyl-3-[3-[(1-methylpiperidin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 115081650
N-methyl-3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 103985627
N-methyl-1-[5-[(1-methylpiperidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]methanamine
CID 115078585
3-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-methylpropan-1-amine
CID 43152043
N-methyl-2-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 103985851
2-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 115081294
N-methyl-1-[3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 115081030
N-methyl-3-[2-[(1-methylpyrrolidin-3-yl)methyl]-1,3-thiazol-4-yl]propan-1-amine
CID 115088029
2-[3-[(1-ethylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 115080219
N-methyl-3-[5-(thiolan-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 115077404
N-methyl-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 62694112

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[3-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine?
The IUPAC name of N-methyl-3-[3-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine (CID 115081578) is N-methyl-3-[3-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine.
What is the SMILES notation for N-methyl-3-[3-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine?
The canonical SMILES for N-methyl-3-[3-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine is CNCCCc1nc(CC2CCN(C)C2)no1.
What is the InChIKey of N-methyl-3-[3-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine?
The InChIKey is DJZXJOHVXIYKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-13-6-3-4-12-14-11(15-17-12)8-10-5-7-16(2)9-10/h10,13H,3-9H2,1-2H3.
What are the key properties of N-methyl-3-[3-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine?
N-methyl-3-[3-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine has a molecular weight of 238.33 g/mol, XLogP of 0.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[3-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine is sourced from PubChem (CID 115081578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).