3-pyrrolidin-1-ylpropyl 2-(3-aminophenyl)propanoate

C16H24N2O2 — CID 106592484

IUPAC3-pyrrolidin-1-ylpropyl 2-(3-aminophenyl)propanoate
SMILESCC(C(=O)OCCCN1CCCC1)c1cccc(N)c1
InChIInChI=1S/C16H24N2O2/c1-13(14-6-4-7-15(17)12-14)16(19)20-11-5-10-18-8-2-3-9-18/h4,6-7,12-13H,2-3,5,8-11,17H2,1H3
InChIKeyPRTUCBQJWFAMPO-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.40
Rot. Bonds6

About 3-pyrrolidin-1-ylpropyl 2-(3-aminophenyl)propanoate

3-pyrrolidin-1-ylpropyl 2-(3-aminophenyl)propanoate (PubChem CID 106592484) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-pyrrolidin-1-ylpropyl 2-(3-aminophenyl)propanoate.

Molecular Properties

Compound Name3-pyrrolidin-1-ylpropyl 2-(3-aminophenyl)propanoate
PubChem CID106592484
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name3-pyrrolidin-1-ylpropyl 2-(3-aminophenyl)propanoate
SMILESCC(C(=O)OCCCN1CCCC1)c1cccc(N)c1
InChIInChI=1S/C16H24N2O2/c1-13(14-6-4-7-15(17)12-14)16(19)20-11-5-10-18-8-2-3-9-18/h4,6-7,12-13H,2-3,5,8-11,17H2,1H3
InChIKeyPRTUCBQJWFAMPO-UHFFFAOYSA-N
XLogP2.40
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2-oxo-2-piperidin-1-ylethyl) 2-(3-aminophenyl)propanoate
CID 106592536
4-cyanobutyl 2-(3-aminophenyl)propanoate
CID 106592466
2-hydroxypropyl 2-(3-aminophenyl)propanoate
CID 106592560
2-(2-hydroxyethoxy)ethyl 2-(3-aminophenyl)propanoate
CID 106592581
2-(3-aminophenyl)-N-(2-methyl-3-pyrrolidin-1-ylpropyl)propanamide
CID 106591406
(3-methoxy-3-methylbutyl) 2-(3-aminophenyl)propanoate
CID 106592409
3-(1-phenyl-7-piperidin-1-ylheptyl)aniline
CID 70534760
(4-methylmorpholin-2-yl)methyl 2-(3-aminophenyl)propanoate
CID 106592454
3-pyrrolidin-1-ylpropyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 61494361
2-pyrrolidin-1-ylethyl (2S)-2-hydroxy-2-phenylacetate
CID 95562526
2-(3-aminophenyl)-N-(1-ethylpiperidin-3-yl)propanamide
CID 106591180
(4-fluorophenyl)methyl 2-(3-aminophenyl)propanoate
CID 106592381

Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-ylpropyl 2-(3-aminophenyl)propanoate?
The IUPAC name of 3-pyrrolidin-1-ylpropyl 2-(3-aminophenyl)propanoate (CID 106592484) is 3-pyrrolidin-1-ylpropyl 2-(3-aminophenyl)propanoate.
What is the SMILES notation for 3-pyrrolidin-1-ylpropyl 2-(3-aminophenyl)propanoate?
The canonical SMILES for 3-pyrrolidin-1-ylpropyl 2-(3-aminophenyl)propanoate is CC(C(=O)OCCCN1CCCC1)c1cccc(N)c1.
What is the InChIKey of 3-pyrrolidin-1-ylpropyl 2-(3-aminophenyl)propanoate?
The InChIKey is PRTUCBQJWFAMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-13(14-6-4-7-15(17)12-14)16(19)20-11-5-10-18-8-2-3-9-18/h4,6-7,12-13H,2-3,5,8-11,17H2,1H3.
What are the key properties of 3-pyrrolidin-1-ylpropyl 2-(3-aminophenyl)propanoate?
3-pyrrolidin-1-ylpropyl 2-(3-aminophenyl)propanoate has a molecular weight of 276.38 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-ylpropyl 2-(3-aminophenyl)propanoate is sourced from PubChem (CID 106592484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).