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

C15H23NO3 — CID 13231029

IUPAC[3-(tert-butylamino)-2-hydroxypropyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(O)CNC(C)(C)C)c1
InChIInChI=1S/C15H23NO3/c1-11-6-5-7-12(8-11)14(18)19-10-13(17)9-16-15(2,3)4/h5-8,13,16-17H,9-10H2,1-4H3
InChIKeyXELGSZAZMANQAR-UHFFFAOYSA-N
MW265.35 g/mol
LogP1.90
Rot. Bonds5

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

[3-(tert-butylamino)-2-hydroxypropyl] 3-methylbenzoate (PubChem CID 13231029) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is [3-(tert-butylamino)-2-hydroxypropyl] 3-methylbenzoate.

Molecular Properties

Compound Name[3-(tert-butylamino)-2-hydroxypropyl] 3-methylbenzoate
PubChem CID13231029
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name[3-(tert-butylamino)-2-hydroxypropyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(O)CNC(C)(C)C)c1
InChIInChI=1S/C15H23NO3/c1-11-6-5-7-12(8-11)14(18)19-10-13(17)9-16-15(2,3)4/h5-8,13,16-17H,9-10H2,1-4H3
InChIKeyXELGSZAZMANQAR-UHFFFAOYSA-N
XLogP1.90
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Hexylcaine
CID 10770
Meprylcaine
CID 4065
Hexylcaine Hydrochloride
CID 102426
1-Propanol, 2-methyl-2-(propylamino)-, 1-benzoate, hydrochloride (1:1)
CID 101925
Flestolol
CID 55885
2-Propanol, 1-(cyclohexylamino)-, 2-benzoate, (S)-
CID 6604266
[3-(Tert-butylamino)-2-hydroxypropyl] 3-hydroxybenzoate
CID 10378290
[2-Hydroxy-3-(propan-2-ylamino)propyl] 2-chlorobenzoate
CID 13475610
[2-Hydroxy-3-(2-methylbut-3-yn-2-ylamino)propyl] 2-fluorobenzoate
CID 13475616
[3-[[1-(Cyclohexanecarbonylamino)-2-methylpropan-2-yl]amino]-2-hydroxypropyl] 2-fluorobenzoate
CID 13603826
[2-Hydroxy-3-[[2-methyl-1-(2-methylpropanoylamino)propan-2-yl]amino]propyl] 2-fluorobenzoate
CID 13603828
[3-[[1-(Ethoxycarbonylamino)-2-methylpropan-2-yl]amino]-2-hydroxypropyl] 2-fluorobenzoate
CID 13603832

Frequently Asked Questions

What is the IUPAC name of [3-(tert-butylamino)-2-hydroxypropyl] 3-methylbenzoate?
The IUPAC name of [3-(tert-butylamino)-2-hydroxypropyl] 3-methylbenzoate (CID 13231029) is [3-(tert-butylamino)-2-hydroxypropyl] 3-methylbenzoate.
What is the SMILES notation for [3-(tert-butylamino)-2-hydroxypropyl] 3-methylbenzoate?
The canonical SMILES for [3-(tert-butylamino)-2-hydroxypropyl] 3-methylbenzoate is Cc1cccc(C(=O)OCC(O)CNC(C)(C)C)c1.
What is the InChIKey of [3-(tert-butylamino)-2-hydroxypropyl] 3-methylbenzoate?
The InChIKey is XELGSZAZMANQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-11-6-5-7-12(8-11)14(18)19-10-13(17)9-16-15(2,3)4/h5-8,13,16-17H,9-10H2,1-4H3.
What are the key properties of [3-(tert-butylamino)-2-hydroxypropyl] 3-methylbenzoate?
[3-(tert-butylamino)-2-hydroxypropyl] 3-methylbenzoate has a molecular weight of 265.35 g/mol, XLogP of 1.90, 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] 3-methylbenzoate is sourced from PubChem (CID 13231029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).