methyl 2-amino-3-methyl-4-prop-1-ynylbenzoate

C12H13NO2 — CID 146425155

IUPACmethyl 2-amino-3-methyl-4-prop-1-ynylbenzoate
SMILESCC#Cc1ccc(C(=O)OC)c(N)c1C
InChIInChI=1S/C12H13NO2/c1-4-5-9-6-7-10(12(14)15-3)11(13)8(9)2/h6-7H,13H2,1-3H3
InChIKeyIJNADTIPYFXXNJ-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.74
Rot. Bonds1

About methyl 2-amino-3-methyl-4-prop-1-ynylbenzoate

methyl 2-amino-3-methyl-4-prop-1-ynylbenzoate (PubChem CID 146425155) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is methyl 2-amino-3-methyl-4-prop-1-ynylbenzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-methyl-4-prop-1-ynylbenzoate
PubChem CID146425155
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Namemethyl 2-amino-3-methyl-4-prop-1-ynylbenzoate
SMILESCC#Cc1ccc(C(=O)OC)c(N)c1C
InChIInChI=1S/C12H13NO2/c1-4-5-9-6-7-10(12(14)15-3)11(13)8(9)2/h6-7H,13H2,1-3H3
InChIKeyIJNADTIPYFXXNJ-UHFFFAOYSA-N
XLogP1.74
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-4-hydroxy-3-methylbenzoate
CID 131285630
methyl 2-amino-3-methyl-4-nitrobenzoate
CID 131397015
methyl 3-amino-4-hydroxy-2-methylbenzoate
CID 84768345
dimethyl 2-amino-4-methylbenzene-1,3-dicarboxylate
CID 70548009
methyl 2-amino-3-fluoro-4-methylbenzoate;hydrochloride
CID 135309344
methyl 2-amino-3-methyl-4-(propan-2-yloxymethyl)benzoate
CID 65435401
methyl 4-amino-3-hydroxy-2-methylbenzoate;hydrochloride
CID 155973615
methyl 2,4-diamino-3-fluorobenzoate
CID 171030777
methyl 2-amino-3,4-difluorobenzoate
CID 22621156
dimethyl 2,5-diaminobenzene-1,3-dicarboxylate
CID 46260640
methyl 2-amino-3-(4-methylanilino)benzoate
CID 113332500
methyl 5-amino-2-(3-aminoprop-1-ynyl)benzoate
CID 168938445

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-methyl-4-prop-1-ynylbenzoate?
The IUPAC name of methyl 2-amino-3-methyl-4-prop-1-ynylbenzoate (CID 146425155) is methyl 2-amino-3-methyl-4-prop-1-ynylbenzoate.
What is the SMILES notation for methyl 2-amino-3-methyl-4-prop-1-ynylbenzoate?
The canonical SMILES for methyl 2-amino-3-methyl-4-prop-1-ynylbenzoate is CC#Cc1ccc(C(=O)OC)c(N)c1C.
What is the InChIKey of methyl 2-amino-3-methyl-4-prop-1-ynylbenzoate?
The InChIKey is IJNADTIPYFXXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-4-5-9-6-7-10(12(14)15-3)11(13)8(9)2/h6-7H,13H2,1-3H3.
What are the key properties of methyl 2-amino-3-methyl-4-prop-1-ynylbenzoate?
methyl 2-amino-3-methyl-4-prop-1-ynylbenzoate has a molecular weight of 203.24 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-methyl-4-prop-1-ynylbenzoate is sourced from PubChem (CID 146425155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).