2-(oxolan-3-yloxymethyl)-1,3-benzoxazol-6-amine

C12H14N2O3 — CID 79999271

IUPAC2-(oxolan-3-yloxymethyl)-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(COC3CCOC3)oc2c1
InChIInChI=1S/C12H14N2O3/c13-8-1-2-10-11(5-8)17-12(14-10)7-16-9-3-4-15-6-9/h1-2,5,9H,3-4,6-7,13H2
InChIKeyNETUCAQZBVXHQZ-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.72
Rot. Bonds3

About 2-(oxolan-3-yloxymethyl)-1,3-benzoxazol-6-amine

2-(oxolan-3-yloxymethyl)-1,3-benzoxazol-6-amine (PubChem CID 79999271) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2-(oxolan-3-yloxymethyl)-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-(oxolan-3-yloxymethyl)-1,3-benzoxazol-6-amine
PubChem CID79999271
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name2-(oxolan-3-yloxymethyl)-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(COC3CCOC3)oc2c1
InChIInChI=1S/C12H14N2O3/c13-8-1-2-10-11(5-8)17-12(14-10)7-16-9-3-4-15-6-9/h1-2,5,9H,3-4,6-7,13H2
InChIKeyNETUCAQZBVXHQZ-UHFFFAOYSA-N
XLogP1.72
TPSA70.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(oxan-4-ylsulfanylmethyl)-1,3-benzoxazol-6-amine
CID 79999073
2-[(3,4-dimethylcyclohexyl)oxymethyl]-1,3-benzoxazol-5-amine
CID 79973320
2-(butoxymethyl)-1,3-benzoxazol-6-amine
CID 79999890
2-[[cyclopropylmethyl(methyl)amino]methyl]-1,3-benzoxazol-6-amine
CID 79996144
6-fluoro-2-(piperidin-4-yloxymethyl)-1,3-benzoxazole
CID 63870572
2-[(3-methoxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-6-amine
CID 103530830
2-[[cyclopentyl(methyl)amino]methyl]-1,3-benzoxazol-6-amine
CID 79995589
2-[(2,6-difluorophenoxy)methyl]-1,3-benzoxazol-6-amine
CID 81268488
2-[(3-methylcyclohexyl)sulfonylmethyl]-1,3-benzoxazol-6-amine
CID 79998646
2-[[methyl(oxolan-3-yl)amino]methyl]-1,3-benzoxazol-5-amine
CID 82732996
2-[(3,3,5-trimethylcyclohexyl)oxymethyl]-1,3-benzoxazol-5-amine
CID 79960358
1-[(6-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpyrrolidine-2,5-dione
CID 79996077

Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-3-yloxymethyl)-1,3-benzoxazol-6-amine?
The IUPAC name of 2-(oxolan-3-yloxymethyl)-1,3-benzoxazol-6-amine (CID 79999271) is 2-(oxolan-3-yloxymethyl)-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-(oxolan-3-yloxymethyl)-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-(oxolan-3-yloxymethyl)-1,3-benzoxazol-6-amine is Nc1ccc2nc(COC3CCOC3)oc2c1.
What is the InChIKey of 2-(oxolan-3-yloxymethyl)-1,3-benzoxazol-6-amine?
The InChIKey is NETUCAQZBVXHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c13-8-1-2-10-11(5-8)17-12(14-10)7-16-9-3-4-15-6-9/h1-2,5,9H,3-4,6-7,13H2.
What are the key properties of 2-(oxolan-3-yloxymethyl)-1,3-benzoxazol-6-amine?
2-(oxolan-3-yloxymethyl)-1,3-benzoxazol-6-amine has a molecular weight of 234.25 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-3-yloxymethyl)-1,3-benzoxazol-6-amine is sourced from PubChem (CID 79999271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).