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

C16H21N3O2 — CID 81065351

IUPAC2-[[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
SMILESCCC(CN)Cc1nc(C2CCOc3ccccc32)no1
InChIInChI=1S/C16H21N3O2/c1-2-11(10-17)9-15-18-16(19-21-15)13-7-8-20-14-6-4-3-5-12(13)14/h3-6,11,13H,2,7-10,17H2,1H3
InChIKeyMAHQVBBKMXGOFQ-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.51
Rot. Bonds5

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

2-[[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine (PubChem CID 81065351) 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-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine.

Molecular Properties

Compound Name2-[[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
PubChem CID81065351
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-[[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
SMILESCCC(CN)Cc1nc(C2CCOc3ccccc32)no1
InChIInChI=1S/C16H21N3O2/c1-2-11(10-17)9-15-18-16(19-21-15)13-7-8-20-14-6-4-3-5-12(13)14/h3-6,11,13H,2,7-10,17H2,1H3
InChIKeyMAHQVBBKMXGOFQ-UHFFFAOYSA-N
XLogP2.51
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 ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 65405099
2-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 65414307
1-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-amine
CID 65414507
3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-amine
CID 65406401
N-[[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
CID 79274035
methyl 2-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474215
2-[[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81066199
5-(azetidin-3-ylmethyl)-3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazole
CID 65413082
3-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 65405097
2-[[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81072758
5-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazole
CID 139002468
1-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 65415516

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
The IUPAC name of 2-[[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine (CID 81065351) is 2-[[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine.
What is the SMILES notation for 2-[[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
The canonical SMILES for 2-[[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine is CCC(CN)Cc1nc(C2CCOc3ccccc32)no1.
What is the InChIKey of 2-[[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
The InChIKey is MAHQVBBKMXGOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-2-11(10-17)9-15-18-16(19-21-15)13-7-8-20-14-6-4-3-5-12(13)14/h3-6,11,13H,2,7-10,17H2,1H3.
What are the key properties of 2-[[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
2-[[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine has a molecular weight of 287.36 g/mol, XLogP of 2.51, 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-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine is sourced from PubChem (CID 81065351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).