(2S)-2-(2-bromo-4,5-dimethoxyphenyl)pyrrolidine;hydrochloride

C12H17BrClNO2 — CID 171196222

IUPAC(2S)-2-(2-bromo-4,5-dimethoxyphenyl)pyrrolidine;hydrochloride
SMILESCOc1cc(Br)c([C@@H]2CCCN2)cc1OC.Cl
InChIInChI=1S/C12H16BrNO2.ClH/c1-15-11-6-8(10-4-3-5-14-10)9(13)7-12(11)16-2;/h6-7,10,14H,3-5H2,1-2H3;1H/t10-;/m0./s1
InChIKeyYVQXJGZIINGZAW-PPHPATTJSA-N
MW322.63 g/mol
LogP3.31
Rot. Bonds3

About (2S)-2-(2-bromo-4,5-dimethoxyphenyl)pyrrolidine;hydrochloride

(2S)-2-(2-bromo-4,5-dimethoxyphenyl)pyrrolidine;hydrochloride (PubChem CID 171196222) has the molecular formula C12H17BrClNO2 and a molecular weight of 322.63 g/mol. Its IUPAC name is (2S)-2-(2-bromo-4,5-dimethoxyphenyl)pyrrolidine;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(2-bromo-4,5-dimethoxyphenyl)pyrrolidine;hydrochloride
PubChem CID171196222
Molecular FormulaC12H17BrClNO2
Molecular Weight322.63 g/mol
Exact Mass321.01
IUPAC Name(2S)-2-(2-bromo-4,5-dimethoxyphenyl)pyrrolidine;hydrochloride
SMILESCOc1cc(Br)c([C@@H]2CCCN2)cc1OC.Cl
InChIInChI=1S/C12H16BrNO2.ClH/c1-15-11-6-8(10-4-3-5-14-10)9(13)7-12(11)16-2;/h6-7,10,14H,3-5H2,1-2H3;1H/t10-;/m0./s1
InChIKeyYVQXJGZIINGZAW-PPHPATTJSA-N
XLogP3.31
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.63
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-dibromo-5-methoxyphenyl)azetidine
CID 130043119
2-(2,4,5-trimethoxyphenyl)azepane
CID 62543409
5-bromo-4-methoxy-2-piperidin-2-ylphenol
CID 117460918
2-bromo-3,4-dimethoxy-6-pyrrolidin-2-ylphenol
CID 117486235
2-[4,5-dimethoxy-2-(methoxymethyl)phenyl]pyrrolidine
CID 117381690
2-[2-(fluoromethyl)-4,5-dimethoxyphenyl]pyrrolidine
CID 84701267
2-(5-bromo-2-fluoro-4-methoxyphenyl)piperidine
CID 84814359
2-(2-bromo-4-methoxyphenyl)piperidine
CID 82625568
2-(3,5-dibromo-2-methoxyphenyl)pyrrolidine
CID 3973161
2-(2-bromo-4,6-dimethoxyphenyl)pyrrolidine
CID 117460943
5-chloro-2-methoxy-4-[(2S)-pyrrolidin-2-yl]aniline
CID 66519127
2,5-dimethoxy-N,N-dimethyl-4-pyrrolidin-2-ylaniline
CID 117379645

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-bromo-4,5-dimethoxyphenyl)pyrrolidine;hydrochloride?
The IUPAC name of (2S)-2-(2-bromo-4,5-dimethoxyphenyl)pyrrolidine;hydrochloride (CID 171196222) is (2S)-2-(2-bromo-4,5-dimethoxyphenyl)pyrrolidine;hydrochloride.
What is the SMILES notation for (2S)-2-(2-bromo-4,5-dimethoxyphenyl)pyrrolidine;hydrochloride?
The canonical SMILES for (2S)-2-(2-bromo-4,5-dimethoxyphenyl)pyrrolidine;hydrochloride is COc1cc(Br)c([C@@H]2CCCN2)cc1OC.Cl.
What is the InChIKey of (2S)-2-(2-bromo-4,5-dimethoxyphenyl)pyrrolidine;hydrochloride?
The InChIKey is YVQXJGZIINGZAW-PPHPATTJSA-N. The full InChI is InChI=1S/C12H16BrNO2.ClH/c1-15-11-6-8(10-4-3-5-14-10)9(13)7-12(11)16-2;/h6-7,10,14H,3-5H2,1-2H3;1H/t10-;/m0./s1.
What are the key properties of (2S)-2-(2-bromo-4,5-dimethoxyphenyl)pyrrolidine;hydrochloride?
(2S)-2-(2-bromo-4,5-dimethoxyphenyl)pyrrolidine;hydrochloride has a molecular weight of 322.63 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-bromo-4,5-dimethoxyphenyl)pyrrolidine;hydrochloride is sourced from PubChem (CID 171196222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).