methyl 4-[3-(2-hydroxyethylamino)-3-methylbutyl]benzoate

C15H23NO3 — CID 70592976

IUPACmethyl 4-[3-(2-hydroxyethylamino)-3-methylbutyl]benzoate
SMILESCOC(=O)c1ccc(CCC(C)(C)NCCO)cc1
InChIInChI=1S/C15H23NO3/c1-15(2,16-10-11-17)9-8-12-4-6-13(7-5-12)14(18)19-3/h4-7,16-17H,8-11H2,1-3H3
InChIKeyRTOZBAZYIGOLIN-UHFFFAOYSA-N
MW265.35 g/mol
LogP1.77
Rot. Bonds7

About methyl 4-[3-(2-hydroxyethylamino)-3-methylbutyl]benzoate

methyl 4-[3-(2-hydroxyethylamino)-3-methylbutyl]benzoate (PubChem CID 70592976) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is methyl 4-[3-(2-hydroxyethylamino)-3-methylbutyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(2-hydroxyethylamino)-3-methylbutyl]benzoate
PubChem CID70592976
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Namemethyl 4-[3-(2-hydroxyethylamino)-3-methylbutyl]benzoate
SMILESCOC(=O)c1ccc(CCC(C)(C)NCCO)cc1
InChIInChI=1S/C15H23NO3/c1-15(2,16-10-11-17)9-8-12-4-6-13(7-5-12)14(18)19-3/h4-7,16-17H,8-11H2,1-3H3
InChIKeyRTOZBAZYIGOLIN-UHFFFAOYSA-N
XLogP1.77
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]benzoate
CID 122582432
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
methyl 4-[3-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]amino]-3-methylbutyl]benzoate
CID 70481004
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid
CID 174780069
methyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 59163123
3-(4-methoxycarbonylphenyl)propanoic acid
CID 22716688
methyl 4-(2-cyclohexylethyl)benzoate
CID 134304144
3-(4-methoxycarbonylphenyl)propylazanium
CID 154715672
2-(4-methoxycarbonylphenyl)ethanesulfonic acid
CID 46835733
methyl 4-[4-(4-propylphenyl)phenyl]benzoate
CID 142331537
methyl 4-[2-[(2-chloroacetyl)amino]ethyl]benzoate
CID 68756324

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2-hydroxyethylamino)-3-methylbutyl]benzoate?
The IUPAC name of methyl 4-[3-(2-hydroxyethylamino)-3-methylbutyl]benzoate (CID 70592976) is methyl 4-[3-(2-hydroxyethylamino)-3-methylbutyl]benzoate.
What is the SMILES notation for methyl 4-[3-(2-hydroxyethylamino)-3-methylbutyl]benzoate?
The canonical SMILES for methyl 4-[3-(2-hydroxyethylamino)-3-methylbutyl]benzoate is COC(=O)c1ccc(CCC(C)(C)NCCO)cc1.
What is the InChIKey of methyl 4-[3-(2-hydroxyethylamino)-3-methylbutyl]benzoate?
The InChIKey is RTOZBAZYIGOLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-15(2,16-10-11-17)9-8-12-4-6-13(7-5-12)14(18)19-3/h4-7,16-17H,8-11H2,1-3H3.
What are the key properties of methyl 4-[3-(2-hydroxyethylamino)-3-methylbutyl]benzoate?
methyl 4-[3-(2-hydroxyethylamino)-3-methylbutyl]benzoate has a molecular weight of 265.35 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(2-hydroxyethylamino)-3-methylbutyl]benzoate is sourced from PubChem (CID 70592976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).