N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine

C17H15N3O3 — CID 110410091

IUPACN-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESc1ccc(-c2nnc(CNc3ccc4c(c3)OCCO4)o2)cc1
InChIInChI=1S/C17H15N3O3/c1-2-4-12(5-3-1)17-20-19-16(23-17)11-18-13-6-7-14-15(10-13)22-9-8-21-14/h1-7,10,18H,8-9,11H2
InChIKeyCYHWXUUVBUWZPY-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.12
Rot. Bonds4

About N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine

N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 110410091) has the molecular formula C17H15N3O3 and a molecular weight of 309.32 g/mol. Its IUPAC name is N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound NameN-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID110410091
Molecular FormulaC17H15N3O3
Molecular Weight309.32 g/mol
Exact Mass309.11
IUPAC NameN-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESc1ccc(-c2nnc(CNc3ccc4c(c3)OCCO4)o2)cc1
InChIInChI=1S/C17H15N3O3/c1-2-4-12(5-3-1)17-20-19-16(23-17)11-18-13-6-7-14-15(10-13)22-9-8-21-14/h1-7,10,18H,8-9,11H2
InChIKeyCYHWXUUVBUWZPY-UHFFFAOYSA-N
XLogP3.12
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine 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

3,4-dimethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 18870590
4-chloro-3-fluoro-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 62132332
N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyridin-4-amine
CID 5122987
N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethyl)aniline
CID 78795471
4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]benzamide
CID 78793084
N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110318486
methyl N-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]phenyl]carbamate
CID 71918805
3,4-dimethyl-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110651721
4-chloro-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 14567182
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 110334407
2-bromo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 60683451
2,4-difluoro-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 18870586

Frequently Asked Questions

What is the IUPAC name of N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (CID 110410091) is N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is c1ccc(-c2nnc(CNc3ccc4c(c3)OCCO4)o2)cc1.
What is the InChIKey of N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is CYHWXUUVBUWZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-2-4-12(5-3-1)17-20-19-16(23-17)11-18-13-6-7-14-15(10-13)22-9-8-21-14/h1-7,10,18H,8-9,11H2.
What are the key properties of N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 309.32 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 110410091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).