[3-(tert-butylamino)-2-hydroxypropyl] 4-phenylmethoxybenzoate

C21H27NO4 — CID 13231034

IUPAC[3-(tert-butylamino)-2-hydroxypropyl] 4-phenylmethoxybenzoate
SMILESCC(C)(C)NCC(O)COC(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H27NO4/c1-21(2,3)22-13-18(23)15-26-20(24)17-9-11-19(12-10-17)25-14-16-7-5-4-6-8-16/h4-12,18,22-23H,13-15H2,1-3H3
InChIKeyJBGFVLWOBQFDTK-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.17
Rot. Bonds8

About [3-(tert-butylamino)-2-hydroxypropyl] 4-phenylmethoxybenzoate

[3-(tert-butylamino)-2-hydroxypropyl] 4-phenylmethoxybenzoate (PubChem CID 13231034) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is [3-(tert-butylamino)-2-hydroxypropyl] 4-phenylmethoxybenzoate.

Molecular Properties

Compound Name[3-(tert-butylamino)-2-hydroxypropyl] 4-phenylmethoxybenzoate
PubChem CID13231034
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name[3-(tert-butylamino)-2-hydroxypropyl] 4-phenylmethoxybenzoate
SMILESCC(C)(C)NCC(O)COC(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H27NO4/c1-21(2,3)22-13-18(23)15-26-20(24)17-9-11-19(12-10-17)25-14-16-7-5-4-6-8-16/h4-12,18,22-23H,13-15H2,1-3H3
InChIKeyJBGFVLWOBQFDTK-UHFFFAOYSA-N
XLogP3.17
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [3-(tert-butylamino)-2-hydroxypropyl] 4-phenylmethoxybenzoate?
The IUPAC name of [3-(tert-butylamino)-2-hydroxypropyl] 4-phenylmethoxybenzoate (CID 13231034) is [3-(tert-butylamino)-2-hydroxypropyl] 4-phenylmethoxybenzoate.
What is the SMILES notation for [3-(tert-butylamino)-2-hydroxypropyl] 4-phenylmethoxybenzoate?
The canonical SMILES for [3-(tert-butylamino)-2-hydroxypropyl] 4-phenylmethoxybenzoate is CC(C)(C)NCC(O)COC(=O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of [3-(tert-butylamino)-2-hydroxypropyl] 4-phenylmethoxybenzoate?
The InChIKey is JBGFVLWOBQFDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-21(2,3)22-13-18(23)15-26-20(24)17-9-11-19(12-10-17)25-14-16-7-5-4-6-8-16/h4-12,18,22-23H,13-15H2,1-3H3.
What are the key properties of [3-(tert-butylamino)-2-hydroxypropyl] 4-phenylmethoxybenzoate?
[3-(tert-butylamino)-2-hydroxypropyl] 4-phenylmethoxybenzoate has a molecular weight of 357.45 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(tert-butylamino)-2-hydroxypropyl] 4-phenylmethoxybenzoate is sourced from PubChem (CID 13231034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).