6-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]-1,3-benzodioxol-5-ol

C13H14N2O4 — CID 103275682

IUPAC6-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]-1,3-benzodioxol-5-ol
SMILESCc1cnc(CNCc2cc3c(cc2O)OCO3)o1
InChIInChI=1S/C13H14N2O4/c1-8-4-15-13(19-8)6-14-5-9-2-11-12(3-10(9)16)18-7-17-11/h2-4,14,16H,5-7H2,1H3
InChIKeyBIGIAVWPSYWALT-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.71
Rot. Bonds4

About 6-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]-1,3-benzodioxol-5-ol

6-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]-1,3-benzodioxol-5-ol (PubChem CID 103275682) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 6-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]-1,3-benzodioxol-5-ol
PubChem CID103275682
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name6-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]-1,3-benzodioxol-5-ol
SMILESCc1cnc(CNCc2cc3c(cc2O)OCO3)o1
InChIInChI=1S/C13H14N2O4/c1-8-4-15-13(19-8)6-14-5-9-2-11-12(3-10(9)16)18-7-17-11/h2-4,14,16H,5-7H2,1H3
InChIKeyBIGIAVWPSYWALT-UHFFFAOYSA-N
XLogP1.71
TPSA76.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

6-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1,3-benzodioxol-5-ol
CID 63933730
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110660300
ethyl 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]acetate
CID 55012550
1-cyclopropyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine
CID 103275583
1-(3,5-difluorophenyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine
CID 103275502
6-[(but-2-ynylamino)methyl]-1,3-benzodioxol-5-ol
CID 115866504
6-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]pyridin-3-ol
CID 103275660
4-(1,3-benzodioxol-5-yl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]butan-2-amine
CID 103275459
6-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-1,3-benzodioxol-5-ol
CID 103839025
6-[(2-methylbutylamino)methyl]-1,3-benzodioxol-5-ol
CID 62692219
6-[(hexylamino)methyl]-1,3-benzodioxol-5-ol
CID 55012501
6-[(octylamino)methyl]-1,3-benzodioxol-5-ol
CID 78916444

Frequently Asked Questions

What is the IUPAC name of 6-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]-1,3-benzodioxol-5-ol (CID 103275682) is 6-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]-1,3-benzodioxol-5-ol is Cc1cnc(CNCc2cc3c(cc2O)OCO3)o1.
What is the InChIKey of 6-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]-1,3-benzodioxol-5-ol?
The InChIKey is BIGIAVWPSYWALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-8-4-15-13(19-8)6-14-5-9-2-11-12(3-10(9)16)18-7-17-11/h2-4,14,16H,5-7H2,1H3.
What are the key properties of 6-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]-1,3-benzodioxol-5-ol?
6-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]-1,3-benzodioxol-5-ol has a molecular weight of 262.26 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 103275682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).