(2R,3S)-2-(3-aminophenyl)-1-propan-2-ylpyrrolidin-3-amine

C13H21N3 — CID 178196704

IUPAC(2R,3S)-2-(3-aminophenyl)-1-propan-2-ylpyrrolidin-3-amine
SMILESCC(C)N1CC[C@H](N)[C@H]1c1cccc(N)c1
InChIInChI=1S/C13H21N3/c1-9(2)16-7-6-12(15)13(16)10-4-3-5-11(14)8-10/h3-5,8-9,12-13H,6-7,14-15H2,1-2H3/t12-,13+/m0/s1
InChIKeyLTIYTPLSAUDNAB-QWHCGFSZSA-N
MW219.33 g/mol
LogP1.75
Rot. Bonds2

About (2R,3S)-2-(3-aminophenyl)-1-propan-2-ylpyrrolidin-3-amine

(2R,3S)-2-(3-aminophenyl)-1-propan-2-ylpyrrolidin-3-amine (PubChem CID 178196704) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is (2R,3S)-2-(3-aminophenyl)-1-propan-2-ylpyrrolidin-3-amine.

Molecular Properties

Compound Name(2R,3S)-2-(3-aminophenyl)-1-propan-2-ylpyrrolidin-3-amine
PubChem CID178196704
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name(2R,3S)-2-(3-aminophenyl)-1-propan-2-ylpyrrolidin-3-amine
SMILESCC(C)N1CC[C@H](N)[C@H]1c1cccc(N)c1
InChIInChI=1S/C13H21N3/c1-9(2)16-7-6-12(15)13(16)10-4-3-5-11(14)8-10/h3-5,8-9,12-13H,6-7,14-15H2,1-2H3/t12-,13+/m0/s1
InChIKeyLTIYTPLSAUDNAB-QWHCGFSZSA-N
XLogP1.75
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(3-aminophenyl)-1-propan-2-ylpyrrolidin-3-amine?
The IUPAC name of (2R,3S)-2-(3-aminophenyl)-1-propan-2-ylpyrrolidin-3-amine (CID 178196704) is (2R,3S)-2-(3-aminophenyl)-1-propan-2-ylpyrrolidin-3-amine.
What is the SMILES notation for (2R,3S)-2-(3-aminophenyl)-1-propan-2-ylpyrrolidin-3-amine?
The canonical SMILES for (2R,3S)-2-(3-aminophenyl)-1-propan-2-ylpyrrolidin-3-amine is CC(C)N1CC[C@H](N)[C@H]1c1cccc(N)c1.
What is the InChIKey of (2R,3S)-2-(3-aminophenyl)-1-propan-2-ylpyrrolidin-3-amine?
The InChIKey is LTIYTPLSAUDNAB-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H21N3/c1-9(2)16-7-6-12(15)13(16)10-4-3-5-11(14)8-10/h3-5,8-9,12-13H,6-7,14-15H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of (2R,3S)-2-(3-aminophenyl)-1-propan-2-ylpyrrolidin-3-amine?
(2R,3S)-2-(3-aminophenyl)-1-propan-2-ylpyrrolidin-3-amine has a molecular weight of 219.33 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(3-aminophenyl)-1-propan-2-ylpyrrolidin-3-amine is sourced from PubChem (CID 178196704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).