1-[2-amino-1-(4-aminophenyl)ethyl]pyrrolidine-3-carboxylic acid

C13H19N3O2 — CID 44890902

IUPAC1-[2-amino-1-(4-aminophenyl)ethyl]pyrrolidine-3-carboxylic acid
SMILESNCC(c1ccc(N)cc1)N1CCC(C(=O)O)C1
InChIInChI=1S/C13H19N3O2/c14-7-12(9-1-3-11(15)4-2-9)16-6-5-10(8-16)13(17)18/h1-4,10,12H,5-8,14-15H2,(H,17,18)
InChIKeyJBCILYOMXFLHPE-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.68
Rot. Bonds4

About 1-[2-amino-1-(4-aminophenyl)ethyl]pyrrolidine-3-carboxylic acid

1-[2-amino-1-(4-aminophenyl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 44890902) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-[2-amino-1-(4-aminophenyl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-amino-1-(4-aminophenyl)ethyl]pyrrolidine-3-carboxylic acid
PubChem CID44890902
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name1-[2-amino-1-(4-aminophenyl)ethyl]pyrrolidine-3-carboxylic acid
SMILESNCC(c1ccc(N)cc1)N1CCC(C(=O)O)C1
InChIInChI=1S/C13H19N3O2/c14-7-12(9-1-3-11(15)4-2-9)16-6-5-10(8-16)13(17)18/h1-4,10,12H,5-8,14-15H2,(H,17,18)
InChIKeyJBCILYOMXFLHPE-UHFFFAOYSA-N
XLogP0.68
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[(1S)-2-amino-1-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 51698188
1-[2-amino-1-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 44890916
(3R)-1-[(1R)-2-amino-1-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 124747076
(3R)-1-[(1R)-2-amino-1-(2-aminophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 124784509
1-[2-amino-1-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 44890915
tert-butyl N-[1-[2-amino-1-(4-aminophenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 44890974
1-(2-amino-1-phenylethyl)piperidine-3-carboxamide
CID 55017302
(3R)-1-[(1S)-2-amino-1-(2,5-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 124824548
1-[2-amino-1-(2,5-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 44890949
1-[3-(4-aminophenyl)butanoyl]pyrrolidine-3-carboxylic acid
CID 104502591
1-(2-amino-1-phenylethyl)pyrrolidin-3-ol
CID 62941324
1-[1-(4-ethylphenyl)propyl]piperidine-4-carboxylic acid
CID 5196353

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-1-(4-aminophenyl)ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-amino-1-(4-aminophenyl)ethyl]pyrrolidine-3-carboxylic acid (CID 44890902) is 1-[2-amino-1-(4-aminophenyl)ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-amino-1-(4-aminophenyl)ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-amino-1-(4-aminophenyl)ethyl]pyrrolidine-3-carboxylic acid is NCC(c1ccc(N)cc1)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-[2-amino-1-(4-aminophenyl)ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is JBCILYOMXFLHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c14-7-12(9-1-3-11(15)4-2-9)16-6-5-10(8-16)13(17)18/h1-4,10,12H,5-8,14-15H2,(H,17,18).
What are the key properties of 1-[2-amino-1-(4-aminophenyl)ethyl]pyrrolidine-3-carboxylic acid?
1-[2-amino-1-(4-aminophenyl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-1-(4-aminophenyl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 44890902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).