(2R,5R)-1-[2-(2-bromophenoxy)ethyl]-2,5-dimethyl-2,5-dihydropyrrole

C14H18BrNO — CID 91216513

IUPAC(2R,5R)-1-[2-(2-bromophenoxy)ethyl]-2,5-dimethyl-2,5-dihydropyrrole
SMILESC[C@@H]1C=C[C@@H](C)N1CCOc1ccccc1Br
InChIInChI=1S/C14H18BrNO/c1-11-7-8-12(2)16(11)9-10-17-14-6-4-3-5-13(14)15/h3-8,11-12H,9-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyXAWFCQJIRICNOT-VXGBXAGGSA-N
MW296.21 g/mol
LogP3.48
Rot. Bonds4

About (2R,5R)-1-[2-(2-bromophenoxy)ethyl]-2,5-dimethyl-2,5-dihydropyrrole

(2R,5R)-1-[2-(2-bromophenoxy)ethyl]-2,5-dimethyl-2,5-dihydropyrrole (PubChem CID 91216513) has the molecular formula C14H18BrNO and a molecular weight of 296.21 g/mol. Its IUPAC name is (2R,5R)-1-[2-(2-bromophenoxy)ethyl]-2,5-dimethyl-2,5-dihydropyrrole.

Molecular Properties

Compound Name(2R,5R)-1-[2-(2-bromophenoxy)ethyl]-2,5-dimethyl-2,5-dihydropyrrole
PubChem CID91216513
Molecular FormulaC14H18BrNO
Molecular Weight296.21 g/mol
Exact Mass295.06
IUPAC Name(2R,5R)-1-[2-(2-bromophenoxy)ethyl]-2,5-dimethyl-2,5-dihydropyrrole
SMILESC[C@@H]1C=C[C@@H](C)N1CCOc1ccccc1Br
InChIInChI=1S/C14H18BrNO/c1-11-7-8-12(2)16(11)9-10-17-14-6-4-3-5-13(14)15/h3-8,11-12H,9-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyXAWFCQJIRICNOT-VXGBXAGGSA-N
XLogP3.48
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-bromophenoxy)butyl]-4-methylpiperidine
CID 2888107
1-bromo-2-(3-chloropropoxy)benzene
CID 22048648
1-bromo-2-(3,3-dimethylbutoxy)benzene
CID 63530273
1-[3-(2-bromophenoxy)propyl]-3-methylpiperazine;dihydrochloride
CID 170456446
1-[2-(2-bromophenoxy)ethyl]-2,2,3,3-tetramethylpiperidine
CID 67215099
1-bromo-2-(3-phenoxypropoxy)benzene
CID 60665314
1-bromo-2-(4-phenoxybutoxy)benzene
CID 54285155
4-(2-bromophenoxy)-2,2-dimethylbutanenitrile
CID 65253439
1-[3-(2-bromophenoxy)propyl]pyrrole-2,5-dione
CID 94719132
1-[3-(2-bromophenoxy)propyl]azepane
CID 2195329
1-[2-(2-bromophenoxy)ethyl]-1-methylhydrazine
CID 82294553
1-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene
CID 116616006

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-1-[2-(2-bromophenoxy)ethyl]-2,5-dimethyl-2,5-dihydropyrrole?
The IUPAC name of (2R,5R)-1-[2-(2-bromophenoxy)ethyl]-2,5-dimethyl-2,5-dihydropyrrole (CID 91216513) is (2R,5R)-1-[2-(2-bromophenoxy)ethyl]-2,5-dimethyl-2,5-dihydropyrrole.
What is the SMILES notation for (2R,5R)-1-[2-(2-bromophenoxy)ethyl]-2,5-dimethyl-2,5-dihydropyrrole?
The canonical SMILES for (2R,5R)-1-[2-(2-bromophenoxy)ethyl]-2,5-dimethyl-2,5-dihydropyrrole is C[C@@H]1C=C[C@@H](C)N1CCOc1ccccc1Br.
What is the InChIKey of (2R,5R)-1-[2-(2-bromophenoxy)ethyl]-2,5-dimethyl-2,5-dihydropyrrole?
The InChIKey is XAWFCQJIRICNOT-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H18BrNO/c1-11-7-8-12(2)16(11)9-10-17-14-6-4-3-5-13(14)15/h3-8,11-12H,9-10H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of (2R,5R)-1-[2-(2-bromophenoxy)ethyl]-2,5-dimethyl-2,5-dihydropyrrole?
(2R,5R)-1-[2-(2-bromophenoxy)ethyl]-2,5-dimethyl-2,5-dihydropyrrole has a molecular weight of 296.21 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-1-[2-(2-bromophenoxy)ethyl]-2,5-dimethyl-2,5-dihydropyrrole is sourced from PubChem (CID 91216513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).