methyl 2-[(1R)-1-aminoethyl]-6-methylbenzoate

C11H15NO2 — CID 131124191

IUPACmethyl 2-[(1R)-1-aminoethyl]-6-methylbenzoate
SMILESCOC(=O)c1c(C)cccc1[C@@H](C)N
InChIInChI=1S/C11H15NO2/c1-7-5-4-6-9(8(2)12)10(7)11(13)14-3/h4-6,8H,12H2,1-3H3/t8-/m1/s1
InChIKeyITMLCPMSQINQTM-MRVPVSSYSA-N
MW193.25 g/mol
LogP1.80
Rot. Bonds2

About methyl 2-[(1R)-1-aminoethyl]-6-methylbenzoate

methyl 2-[(1R)-1-aminoethyl]-6-methylbenzoate (PubChem CID 131124191) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is methyl 2-[(1R)-1-aminoethyl]-6-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[(1R)-1-aminoethyl]-6-methylbenzoate
PubChem CID131124191
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Namemethyl 2-[(1R)-1-aminoethyl]-6-methylbenzoate
SMILESCOC(=O)c1c(C)cccc1[C@@H](C)N
InChIInChI=1S/C11H15NO2/c1-7-5-4-6-9(8(2)12)10(7)11(13)14-3/h4-6,8H,12H2,1-3H3/t8-/m1/s1
InChIKeyITMLCPMSQINQTM-MRVPVSSYSA-N
XLogP1.80
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;methyl 2-methyl-6-propan-2-ylbenzoate
CID 144651677
methyl 2-[(1S)-1-aminoethyl]benzoate
CID 130987830
dimethyl 3-methylbenzene-1,2-dicarboxylate;ethane
CID 144706370
methyl 2-amino-6-(1-ethoxy-1-oxopropan-2-yl)benzoate
CID 23120368
methyl 2-methyl-6-methylsulfonylbenzoate
CID 174534028
methyl (2R)-2-amino-2-(2-hydroxy-3-methylphenyl)acetate
CID 130649312
methyl (2S,3R)-2,3-dihydroxy-3-(2-methylphenyl)propanoate
CID 90018572
methyl 2-(ethylamino)-6-methylbenzoate
CID 130734584
2-methoxycarbonyl-3,6-dimethylbenzoic acid
CID 103845883
dimethyl 2-(2-methylphenyl)propanedioate
CID 11276084
methyl 2-[(1S)-1-aminoethyl]-5-fluorobenzoate
CID 130699725
bis((1S)-1-(2-methylphenyl)ethanamine);dihydrochloride
CID 134129357

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R)-1-aminoethyl]-6-methylbenzoate?
The IUPAC name of methyl 2-[(1R)-1-aminoethyl]-6-methylbenzoate (CID 131124191) is methyl 2-[(1R)-1-aminoethyl]-6-methylbenzoate.
What is the SMILES notation for methyl 2-[(1R)-1-aminoethyl]-6-methylbenzoate?
The canonical SMILES for methyl 2-[(1R)-1-aminoethyl]-6-methylbenzoate is COC(=O)c1c(C)cccc1[C@@H](C)N.
What is the InChIKey of methyl 2-[(1R)-1-aminoethyl]-6-methylbenzoate?
The InChIKey is ITMLCPMSQINQTM-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-7-5-4-6-9(8(2)12)10(7)11(13)14-3/h4-6,8H,12H2,1-3H3/t8-/m1/s1.
What are the key properties of methyl 2-[(1R)-1-aminoethyl]-6-methylbenzoate?
methyl 2-[(1R)-1-aminoethyl]-6-methylbenzoate has a molecular weight of 193.25 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R)-1-aminoethyl]-6-methylbenzoate is sourced from PubChem (CID 131124191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).