[3-(tert-butylamino)-2-hydroxypropyl] benzoate

C14H21NO3 — CID 13231023

IUPAC[3-(tert-butylamino)-2-hydroxypropyl] benzoate
SMILESCC(C)(C)NCC(O)COC(=O)c1ccccc1
InChIInChI=1S/C14H21NO3/c1-14(2,3)15-9-12(16)10-18-13(17)11-7-5-4-6-8-11/h4-8,12,15-16H,9-10H2,1-3H3
InChIKeyXKCSZQUBUZESFI-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.59
Rot. Bonds5

About [3-(tert-butylamino)-2-hydroxypropyl] benzoate

[3-(tert-butylamino)-2-hydroxypropyl] benzoate (PubChem CID 13231023) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is [3-(tert-butylamino)-2-hydroxypropyl] benzoate.

Molecular Properties

Compound Name[3-(tert-butylamino)-2-hydroxypropyl] benzoate
PubChem CID13231023
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name[3-(tert-butylamino)-2-hydroxypropyl] benzoate
SMILESCC(C)(C)NCC(O)COC(=O)c1ccccc1
InChIInChI=1S/C14H21NO3/c1-14(2,3)15-9-12(16)10-18-13(17)11-7-5-4-6-8-11/h4-8,12,15-16H,9-10H2,1-3H3
InChIKeyXKCSZQUBUZESFI-UHFFFAOYSA-N
XLogP1.59
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(tert-butylamino)-2-hydroxypropyl] benzoate?
The IUPAC name of [3-(tert-butylamino)-2-hydroxypropyl] benzoate (CID 13231023) is [3-(tert-butylamino)-2-hydroxypropyl] benzoate.
What is the SMILES notation for [3-(tert-butylamino)-2-hydroxypropyl] benzoate?
The canonical SMILES for [3-(tert-butylamino)-2-hydroxypropyl] benzoate is CC(C)(C)NCC(O)COC(=O)c1ccccc1.
What is the InChIKey of [3-(tert-butylamino)-2-hydroxypropyl] benzoate?
The InChIKey is XKCSZQUBUZESFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-14(2,3)15-9-12(16)10-18-13(17)11-7-5-4-6-8-11/h4-8,12,15-16H,9-10H2,1-3H3.
What are the key properties of [3-(tert-butylamino)-2-hydroxypropyl] benzoate?
[3-(tert-butylamino)-2-hydroxypropyl] benzoate has a molecular weight of 251.33 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(tert-butylamino)-2-hydroxypropyl] benzoate is sourced from PubChem (CID 13231023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).