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

C15H15N3O2 — CID 79274035

IUPACN-[[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
SMILESC#CCNCc1nc(C2CCOc3ccccc32)no1
InChIInChI=1S/C15H15N3O2/c1-2-8-16-10-14-17-15(18-20-14)12-7-9-19-13-6-4-3-5-11(12)13/h1,3-6,12,16H,7-10H2
InChIKeyQLSGJZSIWBKBLR-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.71
Rot. Bonds4

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

N-[[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine (PubChem CID 79274035) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is N-[[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
PubChem CID79274035
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC NameN-[[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
SMILESC#CCNCc1nc(C2CCOc3ccccc32)no1
InChIInChI=1S/C15H15N3O2/c1-2-8-16-10-14-17-15(18-20-14)12-7-9-19-13-6-4-3-5-11(12)13/h1,3-6,12,16H,7-10H2
InChIKeyQLSGJZSIWBKBLR-UHFFFAOYSA-N
XLogP1.71
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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
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
2-[[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81065351
1-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 65405099
5-(azetidin-3-ylmethyl)-3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazole
CID 65413082
N-[(3-cyclooctyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-yn-1-amine
CID 80602418
3-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 65405097
5-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazole
CID 139002468
N-[[3-(4-propylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
CID 79273260
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 N-[[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine?
The IUPAC name of N-[[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine (CID 79274035) is N-[[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine.
What is the SMILES notation for N-[[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine?
The canonical SMILES for N-[[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine is C#CCNCc1nc(C2CCOc3ccccc32)no1.
What is the InChIKey of N-[[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine?
The InChIKey is QLSGJZSIWBKBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-2-8-16-10-14-17-15(18-20-14)12-7-9-19-13-6-4-3-5-11(12)13/h1,3-6,12,16H,7-10H2.
What are the key properties of N-[[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine?
N-[[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine has a molecular weight of 269.30 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine is sourced from PubChem (CID 79274035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).