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

C16H21N3O2 — CID 65405099

IUPAC1-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
SMILESCCC(Cc1nc(C2CCOc3ccccc32)no1)NC
InChIInChI=1S/C16H21N3O2/c1-3-11(17-2)10-15-18-16(19-21-15)13-8-9-20-14-7-5-4-6-12(13)14/h4-7,11,13,17H,3,8-10H2,1-2H3
InChIKeyPGORNLUUGADPFU-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.52
Rot. Bonds5

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

1-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine (PubChem CID 65405099) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine.

Molecular Properties

Compound Name1-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
PubChem CID65405099
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name1-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
SMILESCCC(Cc1nc(C2CCOc3ccccc32)no1)NC
InChIInChI=1S/C16H21N3O2/c1-3-11(17-2)10-15-18-16(19-21-15)13-8-9-20-14-7-5-4-6-12(13)14/h4-7,11,13,17H,3,8-10H2,1-2H3
InChIKeyPGORNLUUGADPFU-UHFFFAOYSA-N
XLogP2.52
TPSA60.18 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 ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81065351
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
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
3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-amine
CID 65406401
5-(azetidin-3-ylmethyl)-3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazole
CID 65413082
5-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazole
CID 139002468
1-(3,4-dihydro-2H-chromen-4-yl)-N-methylbutan-2-amine
CID 104770168
3-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 65405097
N-methyl-1-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 80637572
3-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65404496

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine?
The IUPAC name of 1-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine (CID 65405099) is 1-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine.
What is the SMILES notation for 1-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine?
The canonical SMILES for 1-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine is CCC(Cc1nc(C2CCOc3ccccc32)no1)NC.
What is the InChIKey of 1-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine?
The InChIKey is PGORNLUUGADPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-3-11(17-2)10-15-18-16(19-21-15)13-8-9-20-14-7-5-4-6-12(13)14/h4-7,11,13,17H,3,8-10H2,1-2H3.
What are the key properties of 1-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine?
1-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine has a molecular weight of 287.36 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine is sourced from PubChem (CID 65405099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).