2-bromo-4-[(2S)-1-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidin-2-yl]pyridine

C18H21BrN2 — CID 58111999

IUPAC2-bromo-4-[(2S)-1-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidin-2-yl]pyridine
SMILESCc1ccc([C@@H](C)N2CCC[C@H]2c2ccnc(Br)c2)cc1
InChIInChI=1S/C18H21BrN2/c1-13-5-7-15(8-6-13)14(2)21-11-3-4-17(21)16-9-10-20-18(19)12-16/h5-10,12,14,17H,3-4,11H2,1-2H3/t14-,17+/m1/s1
InChIKeyJEJBAELOMQZDQV-PBHICJAKSA-N
MW345.28 g/mol
LogP5.05
Rot. Bonds3

About 2-bromo-4-[(2S)-1-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidin-2-yl]pyridine

2-bromo-4-[(2S)-1-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidin-2-yl]pyridine (PubChem CID 58111999) has the molecular formula C18H21BrN2 and a molecular weight of 345.28 g/mol. Its IUPAC name is 2-bromo-4-[(2S)-1-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidin-2-yl]pyridine.

Molecular Properties

Compound Name2-bromo-4-[(2S)-1-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidin-2-yl]pyridine
PubChem CID58111999
Molecular FormulaC18H21BrN2
Molecular Weight345.28 g/mol
Exact Mass344.09
IUPAC Name2-bromo-4-[(2S)-1-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidin-2-yl]pyridine
SMILESCc1ccc([C@@H](C)N2CCC[C@H]2c2ccnc(Br)c2)cc1
InChIInChI=1S/C18H21BrN2/c1-13-5-7-15(8-6-13)14(2)21-11-3-4-17(21)16-9-10-20-18(19)12-16/h5-10,12,14,17H,3-4,11H2,1-2H3/t14-,17+/m1/s1
InChIKeyJEJBAELOMQZDQV-PBHICJAKSA-N
XLogP5.05
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.28
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(2S)-1-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidin-2-yl]pyridine?
The IUPAC name of 2-bromo-4-[(2S)-1-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidin-2-yl]pyridine (CID 58111999) is 2-bromo-4-[(2S)-1-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidin-2-yl]pyridine.
What is the SMILES notation for 2-bromo-4-[(2S)-1-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidin-2-yl]pyridine?
The canonical SMILES for 2-bromo-4-[(2S)-1-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidin-2-yl]pyridine is Cc1ccc([C@@H](C)N2CCC[C@H]2c2ccnc(Br)c2)cc1.
What is the InChIKey of 2-bromo-4-[(2S)-1-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidin-2-yl]pyridine?
The InChIKey is JEJBAELOMQZDQV-PBHICJAKSA-N. The full InChI is InChI=1S/C18H21BrN2/c1-13-5-7-15(8-6-13)14(2)21-11-3-4-17(21)16-9-10-20-18(19)12-16/h5-10,12,14,17H,3-4,11H2,1-2H3/t14-,17+/m1/s1.
What are the key properties of 2-bromo-4-[(2S)-1-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidin-2-yl]pyridine?
2-bromo-4-[(2S)-1-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidin-2-yl]pyridine has a molecular weight of 345.28 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(2S)-1-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidin-2-yl]pyridine is sourced from PubChem (CID 58111999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).