methyl 3-amino-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoate

C15H22N2O3 — CID 61305476

IUPACmethyl 3-amino-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCC2CCCN2C)c(N)c1
InChIInChI=1S/C15H22N2O3/c1-17-8-3-4-12(17)7-9-20-14-6-5-11(10-13(14)16)15(18)19-2/h5-6,10,12H,3-4,7-9,16H2,1-2H3
InChIKeyZTQVQCADCTYKPT-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.92
Rot. Bonds5

About methyl 3-amino-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoate

methyl 3-amino-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoate (PubChem CID 61305476) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 3-amino-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoate
PubChem CID61305476
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Namemethyl 3-amino-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCC2CCCN2C)c(N)c1
InChIInChI=1S/C15H22N2O3/c1-17-8-3-4-12(17)7-9-20-14-6-5-11(10-13(14)16)15(18)19-2/h5-6,10,12H,3-4,7-9,16H2,1-2H3
InChIKeyZTQVQCADCTYKPT-UHFFFAOYSA-N
XLogP1.92
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-methyl-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzamide
CID 82999437
2-(1-methylpiperidin-2-yl)ethyl 4-amino-3-methoxybenzoate
CID 107913430
methyl 3-amino-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzoate
CID 79312975
methyl 3-amino-4-propoxybenzoate
CID 43380309
methyl 3-amino-4-(cyclobutylmethoxy)benzoate
CID 65459005
methyl 4-amino-3-(2-cyclopentylethoxy)benzoate
CID 114191521
methyl 3-amino-4-(2-phenoxyethoxy)benzoate
CID 61305621
methyl 3-amino-4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoate
CID 43380297
methyl 3-amino-4-(4,4,4-trifluorobutoxy)benzoate
CID 113326564
3-chloro-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]aniline
CID 61102885
ethyl 3-amino-4-(2-cyclopropylethoxy)benzoate
CID 114157704
1-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]ethanone
CID 61100979

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoate?
The IUPAC name of methyl 3-amino-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoate (CID 61305476) is methyl 3-amino-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoate.
What is the SMILES notation for methyl 3-amino-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoate?
The canonical SMILES for methyl 3-amino-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoate is COC(=O)c1ccc(OCCC2CCCN2C)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoate?
The InChIKey is ZTQVQCADCTYKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-17-8-3-4-12(17)7-9-20-14-6-5-11(10-13(14)16)15(18)19-2/h5-6,10,12H,3-4,7-9,16H2,1-2H3.
What are the key properties of methyl 3-amino-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoate?
methyl 3-amino-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoate has a molecular weight of 278.35 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoate is sourced from PubChem (CID 61305476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).