2-amino-2-[3-(6-methyl-1,3-benzodioxol-5-yl)oxetan-3-yl]ethanol

C13H17NO4 — CID 116874447

IUPAC2-amino-2-[3-(6-methyl-1,3-benzodioxol-5-yl)oxetan-3-yl]ethanol
SMILESCc1cc2c(cc1C1(C(N)CO)COC1)OCO2
InChIInChI=1S/C13H17NO4/c1-8-2-10-11(18-7-17-10)3-9(8)13(5-16-6-13)12(14)4-15/h2-3,12,15H,4-7,14H2,1H3
InChIKeyXMTYMTTVSRCSEZ-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.31
Rot. Bonds3

About 2-amino-2-[3-(6-methyl-1,3-benzodioxol-5-yl)oxetan-3-yl]ethanol

2-amino-2-[3-(6-methyl-1,3-benzodioxol-5-yl)oxetan-3-yl]ethanol (PubChem CID 116874447) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-amino-2-[3-(6-methyl-1,3-benzodioxol-5-yl)oxetan-3-yl]ethanol.

Molecular Properties

Compound Name2-amino-2-[3-(6-methyl-1,3-benzodioxol-5-yl)oxetan-3-yl]ethanol
PubChem CID116874447
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-amino-2-[3-(6-methyl-1,3-benzodioxol-5-yl)oxetan-3-yl]ethanol
SMILESCc1cc2c(cc1C1(C(N)CO)COC1)OCO2
InChIInChI=1S/C13H17NO4/c1-8-2-10-11(18-7-17-10)3-9(8)13(5-16-6-13)12(14)4-15/h2-3,12,15H,4-7,14H2,1H3
InChIKeyXMTYMTTVSRCSEZ-UHFFFAOYSA-N
XLogP0.31
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-2-[3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)oxetan-3-yl]ethanol
CID 116874416
2-methyl-3-[3-(6-methyl-1,3-benzodioxol-5-yl)oxetan-3-yl]propan-1-amine
CID 116870299
3-(6-methyl-1,3-benzodioxol-5-yl)oxetane-3-carbaldehyde
CID 116872410
3-[3-(6-methyl-1,3-benzodioxol-5-yl)oxetan-3-yl]azetidine
CID 116870769
2-(6-methyl-1,3-benzodioxol-5-yl)propan-1-ol
CID 105424279
[3-(hydroxymethyl)oxetan-3-yl]-(6-methyl-1,3-benzodioxol-5-yl)methanone
CID 116922646
2-amino-1-[3-(2,4,5-trimethylphenyl)oxetan-3-yl]ethanol
CID 116874495
[3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)oxetan-3-yl]methanamine
CID 116829634
7-methyl-6-(3-methyloxetan-3-yl)-2,3-dihydro-1,4-benzodioxine
CID 116876077
[methyl-[(6-methyl-1,3-benzodioxol-5-yl)methyl]amino]methanol
CID 115229229
3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)oxetane-3-thiol
CID 116872891
2-amino-3-hydroxy-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]propanamide
CID 115180111

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[3-(6-methyl-1,3-benzodioxol-5-yl)oxetan-3-yl]ethanol?
The IUPAC name of 2-amino-2-[3-(6-methyl-1,3-benzodioxol-5-yl)oxetan-3-yl]ethanol (CID 116874447) is 2-amino-2-[3-(6-methyl-1,3-benzodioxol-5-yl)oxetan-3-yl]ethanol.
What is the SMILES notation for 2-amino-2-[3-(6-methyl-1,3-benzodioxol-5-yl)oxetan-3-yl]ethanol?
The canonical SMILES for 2-amino-2-[3-(6-methyl-1,3-benzodioxol-5-yl)oxetan-3-yl]ethanol is Cc1cc2c(cc1C1(C(N)CO)COC1)OCO2.
What is the InChIKey of 2-amino-2-[3-(6-methyl-1,3-benzodioxol-5-yl)oxetan-3-yl]ethanol?
The InChIKey is XMTYMTTVSRCSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8-2-10-11(18-7-17-10)3-9(8)13(5-16-6-13)12(14)4-15/h2-3,12,15H,4-7,14H2,1H3.
What are the key properties of 2-amino-2-[3-(6-methyl-1,3-benzodioxol-5-yl)oxetan-3-yl]ethanol?
2-amino-2-[3-(6-methyl-1,3-benzodioxol-5-yl)oxetan-3-yl]ethanol has a molecular weight of 251.28 g/mol, XLogP of 0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[3-(6-methyl-1,3-benzodioxol-5-yl)oxetan-3-yl]ethanol is sourced from PubChem (CID 116874447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).