(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-ethyl-1,2,4-oxadiazol-3-yl)methanamine

C13H14ClN3O3 — CID 43559440

IUPAC(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-ethyl-1,2,4-oxadiazol-3-yl)methanamine
SMILESCCc1nc(C(N)c2cc(Cl)c3c(c2)OCCO3)no1
InChIInChI=1S/C13H14ClN3O3/c1-2-10-16-13(17-20-10)11(15)7-5-8(14)12-9(6-7)18-3-4-19-12/h5-6,11H,2-4,15H2,1H3
InChIKeyZLAKMHWIFVBPMJ-UHFFFAOYSA-N
MW295.73 g/mol
LogP2.10
Rot. Bonds3

About (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-ethyl-1,2,4-oxadiazol-3-yl)methanamine

(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-ethyl-1,2,4-oxadiazol-3-yl)methanamine (PubChem CID 43559440) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-ethyl-1,2,4-oxadiazol-3-yl)methanamine.

Molecular Properties

Compound Name(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-ethyl-1,2,4-oxadiazol-3-yl)methanamine
PubChem CID43559440
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Name(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-ethyl-1,2,4-oxadiazol-3-yl)methanamine
SMILESCCc1nc(C(N)c2cc(Cl)c3c(c2)OCCO3)no1
InChIInChI=1S/C13H14ClN3O3/c1-2-10-16-13(17-20-10)11(15)7-5-8(14)12-9(6-7)18-3-4-19-12/h5-6,11H,2-4,15H2,1H3
InChIKeyZLAKMHWIFVBPMJ-UHFFFAOYSA-N
XLogP2.10
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyl-1,2,4-oxadiazol-3-yl)methanamine
CID 43559308
(7-chloro-1,3-benzodioxol-5-yl)-(5-propyl-1,2,4-oxadiazol-3-yl)methanamine
CID 43559561
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyl-1,3-thiazol-2-yl)methanamine
CID 43558956
2-amino-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutan-1-ol
CID 113291524
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4-methyl-1,3-thiazol-2-yl)methanamine
CID 61330663
ethyl (3S)-3-amino-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate
CID 93294681
1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 84702911
2-amino-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methylpentan-1-ol
CID 62763630
ethyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
CID 62215193
5-[[4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 43065580
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methylpentan-1-ol
CID 65150991
(5-chloro-1,3-thiazol-2-yl)-(5-ethyl-1,2,4-oxadiazol-3-yl)methanamine
CID 107124782

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-ethyl-1,2,4-oxadiazol-3-yl)methanamine?
The IUPAC name of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-ethyl-1,2,4-oxadiazol-3-yl)methanamine (CID 43559440) is (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-ethyl-1,2,4-oxadiazol-3-yl)methanamine.
What is the SMILES notation for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-ethyl-1,2,4-oxadiazol-3-yl)methanamine?
The canonical SMILES for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-ethyl-1,2,4-oxadiazol-3-yl)methanamine is CCc1nc(C(N)c2cc(Cl)c3c(c2)OCCO3)no1.
What is the InChIKey of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-ethyl-1,2,4-oxadiazol-3-yl)methanamine?
The InChIKey is ZLAKMHWIFVBPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3/c1-2-10-16-13(17-20-10)11(15)7-5-8(14)12-9(6-7)18-3-4-19-12/h5-6,11H,2-4,15H2,1H3.
What are the key properties of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-ethyl-1,2,4-oxadiazol-3-yl)methanamine?
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-ethyl-1,2,4-oxadiazol-3-yl)methanamine has a molecular weight of 295.73 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-ethyl-1,2,4-oxadiazol-3-yl)methanamine is sourced from PubChem (CID 43559440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).