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

C15H21N3O — CID 55065816

IUPACN-[[5-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
SMILESCC(C)NCc1noc(-c2ccc(C(C)C)cc2)n1
InChIInChI=1S/C15H21N3O/c1-10(2)12-5-7-13(8-6-12)15-17-14(18-19-15)9-16-11(3)4/h5-8,10-11,16H,9H2,1-4H3
InChIKeyAXKHWALTISLGQU-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.36
Rot. Bonds5

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

N-[[5-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine (PubChem CID 55065816) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is N-[[5-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
PubChem CID55065816
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC NameN-[[5-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
SMILESCC(C)NCc1noc(-c2ccc(C(C)C)cc2)n1
InChIInChI=1S/C15H21N3O/c1-10(2)12-5-7-13(8-6-12)15-17-14(18-19-15)9-16-11(3)4/h5-8,10-11,16H,9H2,1-4H3
InChIKeyAXKHWALTISLGQU-UHFFFAOYSA-N
XLogP3.36
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 ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 107992758
N-[[5-(3,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 114022908
N-[[5-(3-methoxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 62343759
(2R)-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid
CID 83194553
N-[[5-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 63023761
N-[[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 79205628
5-phenyl-3-[(4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazole
CID 42692252
N-[[5-(2,5-dichlorothiophen-3-yl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 114021751
1-[5-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 61323780
2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenoxy]-N-(4-propan-2-ylphenyl)acetamide
CID 46266818
N-[[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 62342561
N-[[5-(1-methylimidazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 107974454

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine (CID 55065816) is N-[[5-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine is CC(C)NCc1noc(-c2ccc(C(C)C)cc2)n1.
What is the InChIKey of N-[[5-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine?
The InChIKey is AXKHWALTISLGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-10(2)12-5-7-13(8-6-12)15-17-14(18-19-15)9-16-11(3)4/h5-8,10-11,16H,9H2,1-4H3.
What are the key properties of N-[[5-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine?
N-[[5-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine has a molecular weight of 259.35 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 55065816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).