[2-(hydroxymethyl)-2-methyl-3-(methylamino)propyl] benzoate

C13H19NO3 — CID 10705042

IUPAC[2-(hydroxymethyl)-2-methyl-3-(methylamino)propyl] benzoate
SMILESCNCC(C)(CO)COC(=O)c1ccccc1
InChIInChI=1S/C13H19NO3/c1-13(9-15,8-14-2)10-17-12(16)11-6-4-3-5-7-11/h3-7,14-15H,8-10H2,1-2H3
InChIKeyQRYFIXFYCJAFRI-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.06
Rot. Bonds6

About [2-(hydroxymethyl)-2-methyl-3-(methylamino)propyl] benzoate

[2-(hydroxymethyl)-2-methyl-3-(methylamino)propyl] benzoate (PubChem CID 10705042) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is [2-(hydroxymethyl)-2-methyl-3-(methylamino)propyl] benzoate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-2-methyl-3-(methylamino)propyl] benzoate
PubChem CID10705042
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name[2-(hydroxymethyl)-2-methyl-3-(methylamino)propyl] benzoate
SMILESCNCC(C)(CO)COC(=O)c1ccccc1
InChIInChI=1S/C13H19NO3/c1-13(9-15,8-14-2)10-17-12(16)11-6-4-3-5-7-11/h3-7,14-15H,8-10H2,1-2H3
InChIKeyQRYFIXFYCJAFRI-UHFFFAOYSA-N
XLogP1.06
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(hydroxymethyl)-2-methylbutyl] benzoate
CID 59806553
[2-(benzoyloxymethyl)-2,4-dimethylpentyl] benzoate
CID 141233297
(2-benzoyloxy-2-methylpropyl) benzoate;2-methylpropane-1,2-diol
CID 157479267
2,2,2-trihydroxyethyl benzoate
CID 150026963
(3-hydroxy-2,2-dimethylpentyl) benzoate
CID 23125992
2-(methylamino)ethyl benzoate
CID 158644589
[2-(methylamino)-2-oxoethyl] benzoate
CID 14033068
(2-benzoyloxy-2,3,3-trimethylbutyl) benzoate
CID 23126013
[2-(benzoyloxymethyl)-2-butan-2-yl-3-methylpentyl] benzoate
CID 141233302
[2-[(4-benzoylbenzoyl)oxymethyl]-2-methylpentyl] 4-benzoylbenzoate
CID 155301055
(2-hexyl-2-methyldecyl) benzoate
CID 138503847
[2-(benzoyloxymethyl)-2-(hydroxymethyl)butyl] 4-tert-butylbenzoate
CID 70828948

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-2-methyl-3-(methylamino)propyl] benzoate?
The IUPAC name of [2-(hydroxymethyl)-2-methyl-3-(methylamino)propyl] benzoate (CID 10705042) is [2-(hydroxymethyl)-2-methyl-3-(methylamino)propyl] benzoate.
What is the SMILES notation for [2-(hydroxymethyl)-2-methyl-3-(methylamino)propyl] benzoate?
The canonical SMILES for [2-(hydroxymethyl)-2-methyl-3-(methylamino)propyl] benzoate is CNCC(C)(CO)COC(=O)c1ccccc1.
What is the InChIKey of [2-(hydroxymethyl)-2-methyl-3-(methylamino)propyl] benzoate?
The InChIKey is QRYFIXFYCJAFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-13(9-15,8-14-2)10-17-12(16)11-6-4-3-5-7-11/h3-7,14-15H,8-10H2,1-2H3.
What are the key properties of [2-(hydroxymethyl)-2-methyl-3-(methylamino)propyl] benzoate?
[2-(hydroxymethyl)-2-methyl-3-(methylamino)propyl] benzoate has a molecular weight of 237.30 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-2-methyl-3-(methylamino)propyl] benzoate is sourced from PubChem (CID 10705042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).