ethyl 4-amino-2-(3-pyrrolidin-1-ylpropoxy)benzoate

C16H24N2O3 — CID 106955343

IUPACethyl 4-amino-2-(3-pyrrolidin-1-ylpropoxy)benzoate
SMILESCCOC(=O)c1ccc(N)cc1OCCCN1CCCC1
InChIInChI=1S/C16H24N2O3/c1-2-20-16(19)14-7-6-13(17)12-15(14)21-11-5-10-18-8-3-4-9-18/h6-7,12H,2-5,8-11,17H2,1H3
InChIKeyDVIHEVWOHYBSOH-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.31
Rot. Bonds7

About ethyl 4-amino-2-(3-pyrrolidin-1-ylpropoxy)benzoate

ethyl 4-amino-2-(3-pyrrolidin-1-ylpropoxy)benzoate (PubChem CID 106955343) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is ethyl 4-amino-2-(3-pyrrolidin-1-ylpropoxy)benzoate.

Molecular Properties

Compound Nameethyl 4-amino-2-(3-pyrrolidin-1-ylpropoxy)benzoate
PubChem CID106955343
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Nameethyl 4-amino-2-(3-pyrrolidin-1-ylpropoxy)benzoate
SMILESCCOC(=O)c1ccc(N)cc1OCCCN1CCCC1
InChIInChI=1S/C16H24N2O3/c1-2-20-16(19)14-7-6-13(17)12-15(14)21-11-5-10-18-8-3-4-9-18/h6-7,12H,2-5,8-11,17H2,1H3
InChIKeyDVIHEVWOHYBSOH-UHFFFAOYSA-N
XLogP2.31
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-amino-2-(2-methoxyethoxy)benzoate
CID 106955360
1-[4-methyl-2-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanone
CID 55244767
ethyl 5-amino-2-(2-pyrrolidin-1-ylethylamino)benzoate
CID 62642562
(3-methyl-2-piperidin-1-ylpentyl) 4-amino-2-butoxybenzoate
CID 74381677
ethyl 4-amino-2-(4-cyano-4-methylpentoxy)benzoate
CID 106955402
ethyl 4-amino-2-(2-propan-2-ylsulfonylethoxy)benzoate
CID 106955408
ethyl 4-amino-2-[2-[di(propan-2-yl)amino]ethoxy]benzoate;phosphoric acid
CID 134109853
[(2S)-3-methyl-2-piperidin-1-ylbutyl] 4-amino-2-propoxybenzoate
CID 59226349
3-(4-methylpiperazin-1-yl)propyl 2,4-diaminobenzoate
CID 54161989
ethyl 2-acetyloxy-4-aminobenzoate
CID 90384758
ethyl 4-amino-2-(2-thiophen-3-ylethoxy)benzoate
CID 106955324
ethyl 2-amino-4-fluoro-5-(3-morpholin-4-ylpropoxy)benzoate
CID 59198226

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-(3-pyrrolidin-1-ylpropoxy)benzoate?
The IUPAC name of ethyl 4-amino-2-(3-pyrrolidin-1-ylpropoxy)benzoate (CID 106955343) is ethyl 4-amino-2-(3-pyrrolidin-1-ylpropoxy)benzoate.
What is the SMILES notation for ethyl 4-amino-2-(3-pyrrolidin-1-ylpropoxy)benzoate?
The canonical SMILES for ethyl 4-amino-2-(3-pyrrolidin-1-ylpropoxy)benzoate is CCOC(=O)c1ccc(N)cc1OCCCN1CCCC1.
What is the InChIKey of ethyl 4-amino-2-(3-pyrrolidin-1-ylpropoxy)benzoate?
The InChIKey is DVIHEVWOHYBSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-2-20-16(19)14-7-6-13(17)12-15(14)21-11-5-10-18-8-3-4-9-18/h6-7,12H,2-5,8-11,17H2,1H3.
What are the key properties of ethyl 4-amino-2-(3-pyrrolidin-1-ylpropoxy)benzoate?
ethyl 4-amino-2-(3-pyrrolidin-1-ylpropoxy)benzoate has a molecular weight of 292.38 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-(3-pyrrolidin-1-ylpropoxy)benzoate is sourced from PubChem (CID 106955343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).