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

C16H21N3O2 — CID 104904201

IUPAC(1R)-1-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
SMILESCC(C)C[C@@H](N)c1nc(C2COc3ccccc3C2)no1
InChIInChI=1S/C16H21N3O2/c1-10(2)7-13(17)16-18-15(19-21-16)12-8-11-5-3-4-6-14(11)20-9-12/h3-6,10,12-13H,7-9,17H2,1-2H3/t12?,13-/m1/s1
InChIKeyKOOCUPBNMVZVDI-ZGTCLIOFSA-N
MW287.36 g/mol
LogP2.83
Rot. Bonds4

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

(1R)-1-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine (PubChem CID 104904201) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is (1R)-1-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name(1R)-1-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
PubChem CID104904201
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name(1R)-1-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
SMILESCC(C)C[C@@H](N)c1nc(C2COc3ccccc3C2)no1
InChIInChI=1S/C16H21N3O2/c1-10(2)7-13(17)16-18-15(19-21-16)12-8-11-5-3-4-6-14(11)20-9-12/h3-6,10,12-13H,7-9,17H2,1-2H3/t12?,13-/m1/s1
InChIKeyKOOCUPBNMVZVDI-ZGTCLIOFSA-N
XLogP2.83
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 65412686
(1S)-1-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 104900174
(1S)-1-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 104899509
2-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine
CID 65412681
N-[[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 65412889
3-methyl-1-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 65329040
2-[[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81066199
5-(2-chloroethyl)-3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazole
CID 65415288
(1R)-1-[3-(4-tert-butylcyclohexyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 104904194
1-[2-(3,4-dihydro-2H-chromen-3-yl)pyrimidin-5-yl]propan-2-amine
CID 65405840
(1R)-1-[3-(2,3-dihydro-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565525
1-cyclopropyl-2-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 65406253

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
The IUPAC name of (1R)-1-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine (CID 104904201) is (1R)-1-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine.
What is the SMILES notation for (1R)-1-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
The canonical SMILES for (1R)-1-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine is CC(C)C[C@@H](N)c1nc(C2COc3ccccc3C2)no1.
What is the InChIKey of (1R)-1-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
The InChIKey is KOOCUPBNMVZVDI-ZGTCLIOFSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-10(2)7-13(17)16-18-15(19-21-16)12-8-11-5-3-4-6-14(11)20-9-12/h3-6,10,12-13H,7-9,17H2,1-2H3/t12?,13-/m1/s1.
What are the key properties of (1R)-1-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
(1R)-1-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine has a molecular weight of 287.36 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine is sourced from PubChem (CID 104904201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).