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

C15H21N3O — CID 42691823

IUPAC3-methyl-N-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]butan-2-amine
SMILESCc1cccc(-c2nc(CNC(C)C(C)C)no2)c1
InChIInChI=1S/C15H21N3O/c1-10(2)12(4)16-9-14-17-15(19-18-14)13-7-5-6-11(3)8-13/h5-8,10,12,16H,9H2,1-4H3
InChIKeyVUVWHHFGUPKGNS-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.18
Rot. Bonds5

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

3-methyl-N-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]butan-2-amine (PubChem CID 42691823) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-methyl-N-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]butan-2-amine.

Molecular Properties

Compound Name3-methyl-N-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]butan-2-amine
PubChem CID42691823
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name3-methyl-N-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]butan-2-amine
SMILESCc1cccc(-c2nc(CNC(C)C(C)C)no2)c1
InChIInChI=1S/C15H21N3O/c1-10(2)12(4)16-9-14-17-15(19-18-14)13-7-5-6-11(3)8-13/h5-8,10,12,16H,9H2,1-4H3
InChIKeyVUVWHHFGUPKGNS-UHFFFAOYSA-N
XLogP3.18
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 115079264
3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid
CID 43466307
2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propan-1-amine
CID 66219600
N-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-phenylacetamide
CID 50755617
N-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanecarboxamide
CID 50755860
N-[2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline
CID 1133730
4-fluoro-N-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide
CID 50755693
3-(4,4-dimethylpentyl)-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 59395695
(3S,4R)-1-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3,4-diol
CID 79420529
(2S)-2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]propanoic acid
CID 104875900
2-methyl-1-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 61325235
3-[[4-(1-chloroethyl)triazol-1-yl]methyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 81448567

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]butan-2-amine?
The IUPAC name of 3-methyl-N-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]butan-2-amine (CID 42691823) is 3-methyl-N-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]butan-2-amine.
What is the SMILES notation for 3-methyl-N-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]butan-2-amine?
The canonical SMILES for 3-methyl-N-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]butan-2-amine is Cc1cccc(-c2nc(CNC(C)C(C)C)no2)c1.
What is the InChIKey of 3-methyl-N-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]butan-2-amine?
The InChIKey is VUVWHHFGUPKGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-10(2)12(4)16-9-14-17-15(19-18-14)13-7-5-6-11(3)8-13/h5-8,10,12,16H,9H2,1-4H3.
What are the key properties of 3-methyl-N-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]butan-2-amine?
3-methyl-N-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]butan-2-amine has a molecular weight of 259.35 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]butan-2-amine is sourced from PubChem (CID 42691823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).