N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine

C17H14ClN3O3 — CID 47064339

IUPACN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine
SMILESClc1ccc(-c2noc(CNc3cccc4c3OCCO4)n2)cc1
InChIInChI=1S/C17H14ClN3O3/c18-12-6-4-11(5-7-12)17-20-15(24-21-17)10-19-13-2-1-3-14-16(13)23-9-8-22-14/h1-7,19H,8-10H2
InChIKeyUGRPMUDLCMAMSX-UHFFFAOYSA-N
MW343.77 g/mol
LogP3.77
Rot. Bonds4

About N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine

N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine (PubChem CID 47064339) has the molecular formula C17H14ClN3O3 and a molecular weight of 343.77 g/mol. Its IUPAC name is N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine.

Molecular Properties

Compound NameN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine
PubChem CID47064339
Molecular FormulaC17H14ClN3O3
Molecular Weight343.77 g/mol
Exact Mass343.07
IUPAC NameN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine
SMILESClc1ccc(-c2noc(CNc3cccc4c3OCCO4)n2)cc1
InChIInChI=1S/C17H14ClN3O3/c18-12-6-4-11(5-7-12)17-20-15(24-21-17)10-19-13-2-1-3-14-16(13)23-9-8-22-14/h1-7,19H,8-10H2
InChIKeyUGRPMUDLCMAMSX-UHFFFAOYSA-N
XLogP3.77
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine with MolForge

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Related Compounds

N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfanylaniline
CID 51253008
6-chloro-N-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 99630944
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-4,5-dihydroimidazol-2-amine
CID 120971323
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-difluoroaniline
CID 51282441
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-dimethylpropanamide
CID 2991645
3-chloro-2-fluoro-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 55552308
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)aniline
CID 43583497
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]methanesulfonamide
CID 4899070
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propylaniline
CID 112796904
5-(bromomethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 59402660
3,5-dichloro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 112771037
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine
CID 78914813

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine?
The IUPAC name of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine (CID 47064339) is N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine.
What is the SMILES notation for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine?
The canonical SMILES for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine is Clc1ccc(-c2noc(CNc3cccc4c3OCCO4)n2)cc1.
What is the InChIKey of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine?
The InChIKey is UGRPMUDLCMAMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3/c18-12-6-4-11(5-7-12)17-20-15(24-21-17)10-19-13-2-1-3-14-16(13)23-9-8-22-14/h1-7,19H,8-10H2.
What are the key properties of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine?
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine has a molecular weight of 343.77 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine is sourced from PubChem (CID 47064339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).