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

C16H24N2O3 — CID 115547213

IUPACethyl 2-amino-3-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoate
SMILESCCOC(=O)c1cccc(OCCC2CCCN2C)c1N
InChIInChI=1S/C16H24N2O3/c1-3-20-16(19)13-7-4-8-14(15(13)17)21-11-9-12-6-5-10-18(12)2/h4,7-8,12H,3,5-6,9-11,17H2,1-2H3
InChIKeyCYLSXZFXKVAXNS-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.31
Rot. Bonds6

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

ethyl 2-amino-3-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoate (PubChem CID 115547213) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is ethyl 2-amino-3-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoate
PubChem CID115547213
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Nameethyl 2-amino-3-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoate
SMILESCCOC(=O)c1cccc(OCCC2CCCN2C)c1N
InChIInChI=1S/C16H24N2O3/c1-3-20-16(19)13-7-4-8-14(15(13)17)21-11-9-12-6-5-10-18(12)2/h4,7-8,12H,3,5-6,9-11,17H2,1-2H3
InChIKeyCYLSXZFXKVAXNS-UHFFFAOYSA-N
XLogP2.31
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.31
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

2-chloro-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]aniline
CID 104835031
ethyl 2-amino-3-(cyclopentylmethoxy)benzoate
CID 115547349
ethyl 2-amino-3-[(1-methylpiperidin-2-yl)methylamino]benzoate
CID 115545628
ethyl 2-amino-3-octoxybenzoate
CID 115547094
1-methyl-2-[2-(2-methylphenoxy)ethyl]pyrrolidine
CID 23339324
ethyl 3-amino-2-[(1-methylpiperidin-2-yl)methylamino]benzoate
CID 115934678
2-fluoro-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoic acid
CID 79510932
2-[2-(1-methylpiperidin-2-yl)ethoxy]benzenecarboximidamide
CID 107912535
ethyl 2-amino-3-[(1-methylpiperidin-3-yl)amino]benzoate
CID 115545017
methyl 3-amino-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoate
CID 61305476
ethyl 2-amino-3-(oxan-2-ylmethoxy)benzoate
CID 61375362
2-methyl-3-[2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyridine
CID 70084803

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoate?
The IUPAC name of ethyl 2-amino-3-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoate (CID 115547213) is ethyl 2-amino-3-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoate.
What is the SMILES notation for ethyl 2-amino-3-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoate?
The canonical SMILES for ethyl 2-amino-3-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoate is CCOC(=O)c1cccc(OCCC2CCCN2C)c1N.
What is the InChIKey of ethyl 2-amino-3-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoate?
The InChIKey is CYLSXZFXKVAXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-3-20-16(19)13-7-4-8-14(15(13)17)21-11-9-12-6-5-10-18(12)2/h4,7-8,12H,3,5-6,9-11,17H2,1-2H3.
What are the key properties of ethyl 2-amino-3-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoate?
ethyl 2-amino-3-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoate has a molecular weight of 292.38 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoate is sourced from PubChem (CID 115547213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).