3-bromo-2,5-dimethyl-6-(pyrrolidin-3-ylmethyl)phenol

C13H18BrNO — CID 84812896

IUPAC3-bromo-2,5-dimethyl-6-(pyrrolidin-3-ylmethyl)phenol
SMILESCc1cc(Br)c(C)c(O)c1CC1CCNC1
InChIInChI=1S/C13H18BrNO/c1-8-5-12(14)9(2)13(16)11(8)6-10-3-4-15-7-10/h5,10,15-16H,3-4,6-7H2,1-2H3
InChIKeyRBZYVHMSDCOPKW-UHFFFAOYSA-N
MW284.20 g/mol
LogP2.92
Rot. Bonds2

About 3-bromo-2,5-dimethyl-6-(pyrrolidin-3-ylmethyl)phenol

3-bromo-2,5-dimethyl-6-(pyrrolidin-3-ylmethyl)phenol (PubChem CID 84812896) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is 3-bromo-2,5-dimethyl-6-(pyrrolidin-3-ylmethyl)phenol.

Molecular Properties

Compound Name3-bromo-2,5-dimethyl-6-(pyrrolidin-3-ylmethyl)phenol
PubChem CID84812896
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name3-bromo-2,5-dimethyl-6-(pyrrolidin-3-ylmethyl)phenol
SMILESCc1cc(Br)c(C)c(O)c1CC1CCNC1
InChIInChI=1S/C13H18BrNO/c1-8-5-12(14)9(2)13(16)11(8)6-10-3-4-15-7-10/h5,10,15-16H,3-4,6-7H2,1-2H3
InChIKeyRBZYVHMSDCOPKW-UHFFFAOYSA-N
XLogP2.92
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-6-methyl-4-(pyrrolidin-3-ylmethyl)phenol
CID 84808877
3-[(3-bromo-2-methoxy-5,6-dimethylphenyl)methyl]pyrrolidine
CID 84815949
4-bromo-6-fluoro-3-methyl-2-(piperidin-4-ylmethyl)phenol
CID 117486676
3-[(3-bromo-4-fluoro-5-methylphenyl)methyl]pyrrolidine
CID 84809637
4-bromo-3-fluoro-2-(pyrrolidin-3-ylmethyl)phenol
CID 84810264
3-[(4-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]pyrrolidine
CID 84815880
3-[(2-bromo-6-methoxy-3,5-dimethylphenyl)methyl]pyrrolidine
CID 84815947
3,6-dimethyl-2-(piperidin-4-ylmethyl)phenol
CID 84786990
4-[(3-bromo-2,6-difluoro-5-methylphenyl)methyl]piperidine
CID 117489284
4-bromo-3,5-difluoro-2-(pyrrolidin-3-ylmethyl)phenol
CID 84814975
5-bromo-3-(pyrrolidin-3-ylmethyl)benzene-1,2-diol
CID 84809503
3-[(2-bromo-4-methylphenyl)methyl]pyrrolidine
CID 84804659

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,5-dimethyl-6-(pyrrolidin-3-ylmethyl)phenol?
The IUPAC name of 3-bromo-2,5-dimethyl-6-(pyrrolidin-3-ylmethyl)phenol (CID 84812896) is 3-bromo-2,5-dimethyl-6-(pyrrolidin-3-ylmethyl)phenol.
What is the SMILES notation for 3-bromo-2,5-dimethyl-6-(pyrrolidin-3-ylmethyl)phenol?
The canonical SMILES for 3-bromo-2,5-dimethyl-6-(pyrrolidin-3-ylmethyl)phenol is Cc1cc(Br)c(C)c(O)c1CC1CCNC1.
What is the InChIKey of 3-bromo-2,5-dimethyl-6-(pyrrolidin-3-ylmethyl)phenol?
The InChIKey is RBZYVHMSDCOPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-8-5-12(14)9(2)13(16)11(8)6-10-3-4-15-7-10/h5,10,15-16H,3-4,6-7H2,1-2H3.
What are the key properties of 3-bromo-2,5-dimethyl-6-(pyrrolidin-3-ylmethyl)phenol?
3-bromo-2,5-dimethyl-6-(pyrrolidin-3-ylmethyl)phenol has a molecular weight of 284.20 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,5-dimethyl-6-(pyrrolidin-3-ylmethyl)phenol is sourced from PubChem (CID 84812896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).