ethyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate

C16H25NO4 — CID 13040881

IUPACethyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate
SMILESCCOC(=O)c1ccccc1OCC(O)CNC(C)(C)C
InChIInChI=1S/C16H25NO4/c1-5-20-15(19)13-8-6-7-9-14(13)21-11-12(18)10-17-16(2,3)4/h6-9,12,17-18H,5,10-11H2,1-4H3
InChIKeyZTQVOOKUWQUFRM-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.99
Rot. Bonds7

About ethyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate

ethyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate (PubChem CID 13040881) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is ethyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate.

Molecular Properties

Compound Nameethyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate
PubChem CID13040881
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Nameethyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate
SMILESCCOC(=O)c1ccccc1OCC(O)CNC(C)(C)C
InChIInChI=1S/C16H25NO4/c1-5-20-15(19)13-8-6-7-9-14(13)21-11-12(18)10-17-16(2,3)4/h6-9,12,17-18H,5,10-11H2,1-4H3
InChIKeyZTQVOOKUWQUFRM-UHFFFAOYSA-N
XLogP1.99
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 36708
(+-)-Bunolol
CID 3914
Levobunolol Hydrochloride
CID 5284409
Metoprolol Acid
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Mersalyl Acid
CID 12358988
Propafenone, (R)-
CID 184819
Butofilolol
CID 68838
Diprafenone
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate?
The IUPAC name of ethyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate (CID 13040881) is ethyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate.
What is the SMILES notation for ethyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate?
The canonical SMILES for ethyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate is CCOC(=O)c1ccccc1OCC(O)CNC(C)(C)C.
What is the InChIKey of ethyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate?
The InChIKey is ZTQVOOKUWQUFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-5-20-15(19)13-8-6-7-9-14(13)21-11-12(18)10-17-16(2,3)4/h6-9,12,17-18H,5,10-11H2,1-4H3.
What are the key properties of ethyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate?
ethyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate has a molecular weight of 295.38 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate is sourced from PubChem (CID 13040881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).