methyl 4-[(dimethylamino)methyl]-3-methylbenzoate

C12H17NO2 — CID 69299966

IUPACmethyl 4-[(dimethylamino)methyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(CN(C)C)c(C)c1
InChIInChI=1S/C12H17NO2/c1-9-7-10(12(14)15-4)5-6-11(9)8-13(2)3/h5-7H,8H2,1-4H3
InChIKeyXNCJKICWHSJOIT-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.84
Rot. Bonds3

About methyl 4-[(dimethylamino)methyl]-3-methylbenzoate

methyl 4-[(dimethylamino)methyl]-3-methylbenzoate (PubChem CID 69299966) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is methyl 4-[(dimethylamino)methyl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(dimethylamino)methyl]-3-methylbenzoate
PubChem CID69299966
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Namemethyl 4-[(dimethylamino)methyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(CN(C)C)c(C)c1
InChIInChI=1S/C12H17NO2/c1-9-7-10(12(14)15-4)5-6-11(9)8-13(2)3/h5-7H,8H2,1-4H3
InChIKeyXNCJKICWHSJOIT-UHFFFAOYSA-N
XLogP1.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-[(dimethylamino)methyl]-3-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(dimethylamino)methyl]-3-methylbenzamide
CID 130557552
methyl 4-(3-chloropropyl)-3-methylbenzoate
CID 134635129
methyl 4-(2-chlorosulfonylethyl)-3-methylbenzoate
CID 86672795
methyl 3-methyl-4-(methylsulfonyloxymethyl)benzoate
CID 86591975
methyl 4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-3-methylbenzoate
CID 171238342
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
methyl 4-hydroxy-3-methylbenzoate;propane
CID 145380615
methyl 3-(2-methoxy-2-oxoethyl)-4-methylbenzoate
CID 59212520
methyl 4-[methyl-[(2-methylphenyl)methyl]carbamoyl]benzoate
CID 9368938
methyl 4-(ethylamino)-3-methylbenzoate
CID 43730612
methyl 2-[(dimethylamino)methyl]-1-benzofuran-6-carboxylate
CID 58897575
methyl 4-[[methyl-[(2-methylphenyl)methyl]amino]methyl]benzoate
CID 60646503

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(dimethylamino)methyl]-3-methylbenzoate?
The IUPAC name of methyl 4-[(dimethylamino)methyl]-3-methylbenzoate (CID 69299966) is methyl 4-[(dimethylamino)methyl]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[(dimethylamino)methyl]-3-methylbenzoate?
The canonical SMILES for methyl 4-[(dimethylamino)methyl]-3-methylbenzoate is COC(=O)c1ccc(CN(C)C)c(C)c1.
What is the InChIKey of methyl 4-[(dimethylamino)methyl]-3-methylbenzoate?
The InChIKey is XNCJKICWHSJOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-9-7-10(12(14)15-4)5-6-11(9)8-13(2)3/h5-7H,8H2,1-4H3.
What are the key properties of methyl 4-[(dimethylamino)methyl]-3-methylbenzoate?
methyl 4-[(dimethylamino)methyl]-3-methylbenzoate has a molecular weight of 207.27 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(dimethylamino)methyl]-3-methylbenzoate is sourced from PubChem (CID 69299966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).