methyl 5-[1-hydroxy-2-(methylamino)ethyl]-2,3-dimethylbenzoate

C13H19NO3 — CID 117347120

IUPACmethyl 5-[1-hydroxy-2-(methylamino)ethyl]-2,3-dimethylbenzoate
SMILESCNCC(O)c1cc(C)c(C)c(C(=O)OC)c1
InChIInChI=1S/C13H19NO3/c1-8-5-10(12(15)7-14-3)6-11(9(8)2)13(16)17-4/h5-6,12,14-15H,7H2,1-4H3
InChIKeyLXZSIVHPDITHJP-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.34
Rot. Bonds4

About methyl 5-[1-hydroxy-2-(methylamino)ethyl]-2,3-dimethylbenzoate

methyl 5-[1-hydroxy-2-(methylamino)ethyl]-2,3-dimethylbenzoate (PubChem CID 117347120) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl 5-[1-hydroxy-2-(methylamino)ethyl]-2,3-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 5-[1-hydroxy-2-(methylamino)ethyl]-2,3-dimethylbenzoate
PubChem CID117347120
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namemethyl 5-[1-hydroxy-2-(methylamino)ethyl]-2,3-dimethylbenzoate
SMILESCNCC(O)c1cc(C)c(C)c(C(=O)OC)c1
InChIInChI=1S/C13H19NO3/c1-8-5-10(12(15)7-14-3)6-11(9(8)2)13(16)17-4/h5-6,12,14-15H,7H2,1-4H3
InChIKeyLXZSIVHPDITHJP-UHFFFAOYSA-N
XLogP1.34
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2,3-dimethyl-5-(4-oxobutan-2-yl)benzoate
CID 117340588
4-[1-hydroxy-2-(methylamino)ethyl]-2-methoxy-6-methylphenol
CID 117301901
1-(2,3-dimethyl-5-propan-2-ylphenyl)-2-(methylamino)ethanone
CID 117313439
1-(3-tert-butyl-4-methoxy-5-methylphenyl)-2-(methylamino)ethanol
CID 117382207
methyl 5-(2-hydroxyethyl)-2,3-dimethylbenzoate
CID 66956173
methyl 5-[(1R)-2-bromo-1-hydroxyethyl]-2-methylbenzoate
CID 58100133
3-fluoro-2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]benzoic acid
CID 117329855
methyl 5-(2-aminoacetyl)-2,3-dimethylbenzoate
CID 117315602
1-(4-amino-3,5-dimethoxyphenyl)-2-(methylamino)ethanol
CID 117325570
ethane;5-[1-hydroxy-2-(methylamino)ethyl]benzene-1,3-diol
CID 143733652
methyl 2-hydroxy-2-(3,4,5-trimethylphenyl)acetate
CID 117297734
methyl 3-fluoro-5-(1-hydroxy-2-methoxy-2-oxoethyl)-2-methylbenzoate
CID 117393527

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-hydroxy-2-(methylamino)ethyl]-2,3-dimethylbenzoate?
The IUPAC name of methyl 5-[1-hydroxy-2-(methylamino)ethyl]-2,3-dimethylbenzoate (CID 117347120) is methyl 5-[1-hydroxy-2-(methylamino)ethyl]-2,3-dimethylbenzoate.
What is the SMILES notation for methyl 5-[1-hydroxy-2-(methylamino)ethyl]-2,3-dimethylbenzoate?
The canonical SMILES for methyl 5-[1-hydroxy-2-(methylamino)ethyl]-2,3-dimethylbenzoate is CNCC(O)c1cc(C)c(C)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[1-hydroxy-2-(methylamino)ethyl]-2,3-dimethylbenzoate?
The InChIKey is LXZSIVHPDITHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-8-5-10(12(15)7-14-3)6-11(9(8)2)13(16)17-4/h5-6,12,14-15H,7H2,1-4H3.
What are the key properties of methyl 5-[1-hydroxy-2-(methylamino)ethyl]-2,3-dimethylbenzoate?
methyl 5-[1-hydroxy-2-(methylamino)ethyl]-2,3-dimethylbenzoate has a molecular weight of 237.30 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-hydroxy-2-(methylamino)ethyl]-2,3-dimethylbenzoate is sourced from PubChem (CID 117347120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).