2-[[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine

C16H21N3O2 — CID 81066199

IUPAC2-[[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
SMILESCCC(CN)Cc1nc(C2COc3ccccc3C2)no1
InChIInChI=1S/C16H21N3O2/c1-2-11(9-17)7-15-18-16(19-21-15)13-8-12-5-3-4-6-14(12)20-10-13/h3-6,11,13H,2,7-10,17H2,1H3
InChIKeyGJKJMXCIMKFCHU-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.32
Rot. Bonds5

About 2-[[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine

2-[[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine (PubChem CID 81066199) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine.

Molecular Properties

Compound Name2-[[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
PubChem CID81066199
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-[[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
SMILESCCC(CN)Cc1nc(C2COc3ccccc3C2)no1
InChIInChI=1S/C16H21N3O2/c1-2-11(9-17)7-15-18-16(19-21-15)13-8-12-5-3-4-6-14(12)20-10-13/h3-6,11,13H,2,7-10,17H2,1H3
InChIKeyGJKJMXCIMKFCHU-UHFFFAOYSA-N
XLogP2.32
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine with MolForge

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Related Compounds

N-[[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 65412889
1-cyclopropyl-2-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 65406253
5-(2-chloroethyl)-3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazole
CID 65415288
(1S)-1-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 104900174
2-[[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81065351
2-[[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81072758
3-[3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine
CID 103157766
2-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine
CID 65412681
1-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 65412686
(1R)-1-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 104904201
(1S)-1-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 104899509
1-[3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine
CID 65404515

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
The IUPAC name of 2-[[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine (CID 81066199) is 2-[[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine.
What is the SMILES notation for 2-[[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
The canonical SMILES for 2-[[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine is CCC(CN)Cc1nc(C2COc3ccccc3C2)no1.
What is the InChIKey of 2-[[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
The InChIKey is GJKJMXCIMKFCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-2-11(9-17)7-15-18-16(19-21-15)13-8-12-5-3-4-6-14(12)20-10-13/h3-6,11,13H,2,7-10,17H2,1H3.
What are the key properties of 2-[[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
2-[[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine has a molecular weight of 287.36 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine is sourced from PubChem (CID 81066199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).