propyl 4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoate

C16H24N2O3 — CID 82057522

IUPACpropyl 4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoate
SMILESCCCOC(=O)c1ccc(N)c(OCCN2CCCC2)c1
InChIInChI=1S/C16H24N2O3/c1-2-10-21-16(19)13-5-6-14(17)15(12-13)20-11-9-18-7-3-4-8-18/h5-6,12H,2-4,7-11,17H2,1H3
InChIKeyVMWWIUMUEZVYDR-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.31
Rot. Bonds7

About propyl 4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoate

propyl 4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoate (PubChem CID 82057522) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is propyl 4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoate.

Molecular Properties

Compound Namepropyl 4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoate
PubChem CID82057522
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Namepropyl 4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoate
SMILESCCCOC(=O)c1ccc(N)c(OCCN2CCCC2)c1
InChIInChI=1S/C16H24N2O3/c1-2-10-21-16(19)13-5-6-14(17)15(12-13)20-11-9-18-7-3-4-8-18/h5-6,12H,2-4,7-11,17H2,1H3
InChIKeyVMWWIUMUEZVYDR-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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoic acid
CID 82796589
[(2S)-3-methyl-2-piperidin-1-ylbutyl] 4-amino-3-propoxybenzoate
CID 24996670
4-fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline
CID 62376118
1-[3-amino-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-methylpropan-1-one
CID 82064319
2-pyrrolidin-1-ylethyl 4-aminobenzoate
CID 10243125
3-amino-N-propan-2-yl-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 82070469
[(2S)-3-methyl-2-piperidin-1-ylpentyl] 4-amino-3-butoxybenzoate
CID 24996997
4-amino-3-propoxybenzamide
CID 63356295
4-N-[2-(azepan-1-yl)ethyl]-2-propoxybenzene-1,4-diamine
CID 63669842
propyl 4-amino-3-[(2-methylphenyl)methoxy]benzoate
CID 82057509
2-propoxy-4-N-(3-pyrrolidin-1-ylpropyl)benzene-1,4-diamine
CID 63677568
2-[2-(azocan-1-yl)ethoxy]aniline
CID 43174279

Frequently Asked Questions

What is the IUPAC name of propyl 4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoate?
The IUPAC name of propyl 4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoate (CID 82057522) is propyl 4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoate.
What is the SMILES notation for propyl 4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoate?
The canonical SMILES for propyl 4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoate is CCCOC(=O)c1ccc(N)c(OCCN2CCCC2)c1.
What is the InChIKey of propyl 4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoate?
The InChIKey is VMWWIUMUEZVYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-2-10-21-16(19)13-5-6-14(17)15(12-13)20-11-9-18-7-3-4-8-18/h5-6,12H,2-4,7-11,17H2,1H3.
What are the key properties of propyl 4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoate?
propyl 4-amino-3-(2-pyrrolidin-1-ylethoxy)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 propyl 4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoate is sourced from PubChem (CID 82057522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).