4-bromo-3,5-dimethyl-2-pyrrolidin-3-ylphenol

C12H16BrNO — CID 84808971

IUPAC4-bromo-3,5-dimethyl-2-pyrrolidin-3-ylphenol
SMILESCc1cc(O)c(C2CCNC2)c(C)c1Br
InChIInChI=1S/C12H16BrNO/c1-7-5-10(15)11(8(2)12(7)13)9-3-4-14-6-9/h5,9,14-15H,3-4,6H2,1-2H3
InChIKeyLABGCBADRLTWFW-UHFFFAOYSA-N
MW270.17 g/mol
LogP2.85
Rot. Bonds1

About 4-bromo-3,5-dimethyl-2-pyrrolidin-3-ylphenol

4-bromo-3,5-dimethyl-2-pyrrolidin-3-ylphenol (PubChem CID 84808971) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is 4-bromo-3,5-dimethyl-2-pyrrolidin-3-ylphenol.

Molecular Properties

Compound Name4-bromo-3,5-dimethyl-2-pyrrolidin-3-ylphenol
PubChem CID84808971
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC Name4-bromo-3,5-dimethyl-2-pyrrolidin-3-ylphenol
SMILESCc1cc(O)c(C2CCNC2)c(C)c1Br
InChIInChI=1S/C12H16BrNO/c1-7-5-10(15)11(8(2)12(7)13)9-3-4-14-6-9/h5,9,14-15H,3-4,6H2,1-2H3
InChIKeyLABGCBADRLTWFW-UHFFFAOYSA-N
XLogP2.85
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,3,5-trimethyl-6-pyrrolidin-3-ylphenol
CID 117116664
4-chloro-3,5-dimethyl-2-piperidin-4-ylphenol
CID 84800158
3-(4-bromo-2-methoxy-3,5-dimethylphenyl)pyrrolidine
CID 117457157
3-methyl-2-[(3R)-pyrrolidin-3-yl]phenol
CID 131080650
2-methyl-5-pyrrolidin-3-ylbenzene-1,4-diol
CID 117283580
3-chloro-2-methoxy-5-methyl-4-pyrrolidin-3-ylphenol
CID 117356276
3-(2-bromo-6-methylphenyl)pyrrolidine
CID 117103930
4-bromo-3-methyl-2-piperidin-4-ylphenol
CID 84712688
(3S)-3-(2,6-dimethylphenyl)pyrrolidine
CID 93478436
3-(4-bromo-3-methoxy-5-methylphenyl)pyrrolidine
CID 84808965
3-(2-bromo-6-methoxy-3-methylphenyl)pyrrolidine
CID 84808969
3-bromo-5-methyl-4-pyrrolidin-3-ylpyridine
CID 84702437

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,5-dimethyl-2-pyrrolidin-3-ylphenol?
The IUPAC name of 4-bromo-3,5-dimethyl-2-pyrrolidin-3-ylphenol (CID 84808971) is 4-bromo-3,5-dimethyl-2-pyrrolidin-3-ylphenol.
What is the SMILES notation for 4-bromo-3,5-dimethyl-2-pyrrolidin-3-ylphenol?
The canonical SMILES for 4-bromo-3,5-dimethyl-2-pyrrolidin-3-ylphenol is Cc1cc(O)c(C2CCNC2)c(C)c1Br.
What is the InChIKey of 4-bromo-3,5-dimethyl-2-pyrrolidin-3-ylphenol?
The InChIKey is LABGCBADRLTWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO/c1-7-5-10(15)11(8(2)12(7)13)9-3-4-14-6-9/h5,9,14-15H,3-4,6H2,1-2H3.
What are the key properties of 4-bromo-3,5-dimethyl-2-pyrrolidin-3-ylphenol?
4-bromo-3,5-dimethyl-2-pyrrolidin-3-ylphenol has a molecular weight of 270.17 g/mol, XLogP of 2.85, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,5-dimethyl-2-pyrrolidin-3-ylphenol is sourced from PubChem (CID 84808971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).