[3-(5-chloro-6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2,4-oxadiazol-5-yl]methanamine

C14H16ClN3O3 — CID 117494358

IUPAC[3-(5-chloro-6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCC(C)c1c(-c2noc(CN)n2)cc2c(c1Cl)OCCO2
InChIInChI=1S/C14H16ClN3O3/c1-7(2)11-8(14-17-10(6-16)21-18-14)5-9-13(12(11)15)20-4-3-19-9/h5,7H,3-4,6,16H2,1-2H3
InChIKeyZEMUCEYMNBOFDW-UHFFFAOYSA-N
MW309.75 g/mol
LogP2.74
Rot. Bonds3

About [3-(5-chloro-6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2,4-oxadiazol-5-yl]methanamine

[3-(5-chloro-6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 117494358) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is [3-(5-chloro-6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(5-chloro-6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID117494358
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Name[3-(5-chloro-6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCC(C)c1c(-c2noc(CN)n2)cc2c(c1Cl)OCCO2
InChIInChI=1S/C14H16ClN3O3/c1-7(2)11-8(14-17-10(6-16)21-18-14)5-9-13(12(11)15)20-4-3-19-9/h5,7H,3-4,6,16H2,1-2H3
InChIKeyZEMUCEYMNBOFDW-UHFFFAOYSA-N
XLogP2.74
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-(5-chloro-6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2,4-oxadiazol-5-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117467452
4-(5-chloro-6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-5-amine
CID 117473927
[3-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117369999
[3-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117382486
[3-(6-bromo-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117479686
[3-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117496669
[3-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117443998
5-chloro-6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-ol
CID 84692201
[1-(5-chloro-6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclobutyl]methanamine
CID 117476581
1-(5-chloro-6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropan-1-amine
CID 117422951
[3-(2,3-dihydro-1-benzofuran-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117309097
[3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117452342

Frequently Asked Questions

What is the IUPAC name of [3-(5-chloro-6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-(5-chloro-6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2,4-oxadiazol-5-yl]methanamine (CID 117494358) is [3-(5-chloro-6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-(5-chloro-6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-(5-chloro-6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2,4-oxadiazol-5-yl]methanamine is CC(C)c1c(-c2noc(CN)n2)cc2c(c1Cl)OCCO2.
What is the InChIKey of [3-(5-chloro-6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is ZEMUCEYMNBOFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-7(2)11-8(14-17-10(6-16)21-18-14)5-9-13(12(11)15)20-4-3-19-9/h5,7H,3-4,6,16H2,1-2H3.
What are the key properties of [3-(5-chloro-6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2,4-oxadiazol-5-yl]methanamine?
[3-(5-chloro-6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 309.75 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-chloro-6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 117494358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).