2-[benzyl-(2-hydroxy-2-methylpropyl)amino]acetate

C13H18NO3- — CID 86671796

IUPAC2-[benzyl-(2-hydroxy-2-methylpropyl)amino]acetate
SMILESCC(C)(O)CN(CC(=O)[O-])Cc1ccccc1
InChIInChI=1S/C13H19NO3/c1-13(2,17)10-14(9-12(15)16)8-11-6-4-3-5-7-11/h3-7,17H,8-10H2,1-2H3,(H,15,16)/p-1
InChIKeyLDRVYBXTYNRQCX-UHFFFAOYSA-M
MW236.29 g/mol
LogP0.01
Rot. Bonds6

About 2-[benzyl-(2-hydroxy-2-methylpropyl)amino]acetate

2-[benzyl-(2-hydroxy-2-methylpropyl)amino]acetate (PubChem CID 86671796) has the molecular formula C13H18NO3- and a molecular weight of 236.29 g/mol. Its IUPAC name is 2-[benzyl-(2-hydroxy-2-methylpropyl)amino]acetate.

Molecular Properties

Compound Name2-[benzyl-(2-hydroxy-2-methylpropyl)amino]acetate
PubChem CID86671796
Molecular FormulaC13H18NO3-
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name2-[benzyl-(2-hydroxy-2-methylpropyl)amino]acetate
SMILESCC(C)(O)CN(CC(=O)[O-])Cc1ccccc1
InChIInChI=1S/C13H19NO3/c1-13(2,17)10-14(9-12(15)16)8-11-6-4-3-5-7-11/h3-7,17H,8-10H2,1-2H3,(H,15,16)/p-1
InChIKeyLDRVYBXTYNRQCX-UHFFFAOYSA-M
XLogP0.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(2-hydroxy-2-methylpropyl)amino]acetate?
The IUPAC name of 2-[benzyl-(2-hydroxy-2-methylpropyl)amino]acetate (CID 86671796) is 2-[benzyl-(2-hydroxy-2-methylpropyl)amino]acetate.
What is the SMILES notation for 2-[benzyl-(2-hydroxy-2-methylpropyl)amino]acetate?
The canonical SMILES for 2-[benzyl-(2-hydroxy-2-methylpropyl)amino]acetate is CC(C)(O)CN(CC(=O)[O-])Cc1ccccc1.
What is the InChIKey of 2-[benzyl-(2-hydroxy-2-methylpropyl)amino]acetate?
The InChIKey is LDRVYBXTYNRQCX-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H19NO3/c1-13(2,17)10-14(9-12(15)16)8-11-6-4-3-5-7-11/h3-7,17H,8-10H2,1-2H3,(H,15,16)/p-1.
What are the key properties of 2-[benzyl-(2-hydroxy-2-methylpropyl)amino]acetate?
2-[benzyl-(2-hydroxy-2-methylpropyl)amino]acetate has a molecular weight of 236.29 g/mol, XLogP of 0.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(2-hydroxy-2-methylpropyl)amino]acetate is sourced from PubChem (CID 86671796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).