3-[1,3-benzoxazol-6-ylmethyl(methyl)amino]propane-1,2-diol

C12H16N2O3 — CID 115122233

IUPAC3-[1,3-benzoxazol-6-ylmethyl(methyl)amino]propane-1,2-diol
SMILESCN(Cc1ccc2ncoc2c1)CC(O)CO
InChIInChI=1S/C12H16N2O3/c1-14(6-10(16)7-15)5-9-2-3-11-12(4-9)17-8-13-11/h2-4,8,10,15-16H,5-7H2,1H3
InChIKeyUTSKDQYNLHAZDD-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.61
Rot. Bonds5

About 3-[1,3-benzoxazol-6-ylmethyl(methyl)amino]propane-1,2-diol

3-[1,3-benzoxazol-6-ylmethyl(methyl)amino]propane-1,2-diol (PubChem CID 115122233) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-[1,3-benzoxazol-6-ylmethyl(methyl)amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[1,3-benzoxazol-6-ylmethyl(methyl)amino]propane-1,2-diol
PubChem CID115122233
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name3-[1,3-benzoxazol-6-ylmethyl(methyl)amino]propane-1,2-diol
SMILESCN(Cc1ccc2ncoc2c1)CC(O)CO
InChIInChI=1S/C12H16N2O3/c1-14(6-10(16)7-15)5-9-2-3-11-12(4-9)17-8-13-11/h2-4,8,10,15-16H,5-7H2,1H3
InChIKeyUTSKDQYNLHAZDD-UHFFFAOYSA-N
XLogP0.61
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-4-[1,3-benzoxazol-6-ylmethyl(methyl)amino]butanoic acid
CID 115241766
1-N-(1,3-benzoxazol-6-ylmethyl)-1-N-methylbutane-1,3-diamine
CID 115199442
5-[1,3-benzoxazol-6-ylmethyl(methyl)amino]pentan-2-one
CID 115236616
[2-(1,3-benzoxazol-6-yl)ethyl-methylamino]methanol
CID 115229523
3-[[1,3-benzoxazol-6-ylmethyl(methyl)amino]methyl]aniline
CID 115211956
1-(1,3-benzoxazol-6-ylmethyl)-1,3-dimethylurea
CID 115169274
N'-(1,3-benzoxazol-6-ylmethyl)-N',2,2-trimethylbutane-1,4-diamine
CID 115204972
6-[[2,3-dihydroxypropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115122241
1-amino-3-(1,3-benzoxazol-6-yl)propan-2-ol
CID 116859184
3-amino-N-(1,3-benzoxazol-6-ylmethyl)-N-methylbutanamide
CID 115154285
2-[1,3-benzoxazol-6-ylmethyl(methyl)amino]cyclopropane-1-carboxylic acid
CID 117042722
methyl 2-[1,3-benzoxazol-6-ylmethyl(methyl)amino]-2-oxoacetate
CID 115142491

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-benzoxazol-6-ylmethyl(methyl)amino]propane-1,2-diol?
The IUPAC name of 3-[1,3-benzoxazol-6-ylmethyl(methyl)amino]propane-1,2-diol (CID 115122233) is 3-[1,3-benzoxazol-6-ylmethyl(methyl)amino]propane-1,2-diol.
What is the SMILES notation for 3-[1,3-benzoxazol-6-ylmethyl(methyl)amino]propane-1,2-diol?
The canonical SMILES for 3-[1,3-benzoxazol-6-ylmethyl(methyl)amino]propane-1,2-diol is CN(Cc1ccc2ncoc2c1)CC(O)CO.
What is the InChIKey of 3-[1,3-benzoxazol-6-ylmethyl(methyl)amino]propane-1,2-diol?
The InChIKey is UTSKDQYNLHAZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-14(6-10(16)7-15)5-9-2-3-11-12(4-9)17-8-13-11/h2-4,8,10,15-16H,5-7H2,1H3.
What are the key properties of 3-[1,3-benzoxazol-6-ylmethyl(methyl)amino]propane-1,2-diol?
3-[1,3-benzoxazol-6-ylmethyl(methyl)amino]propane-1,2-diol has a molecular weight of 236.27 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-benzoxazol-6-ylmethyl(methyl)amino]propane-1,2-diol is sourced from PubChem (CID 115122233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).