2-bromo-3,4-dimethyl-6-(2-methylpyrrolidin-2-yl)phenol

C13H18BrNO — CID 117457129

IUPAC2-bromo-3,4-dimethyl-6-(2-methylpyrrolidin-2-yl)phenol
SMILESCc1cc(C2(C)CCCN2)c(O)c(Br)c1C
InChIInChI=1S/C13H18BrNO/c1-8-7-10(12(16)11(14)9(8)2)13(3)5-4-6-15-13/h7,15-16H,4-6H2,1-3H3
InChIKeyZASNKUKRJOUODU-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.37
Rot. Bonds1

About 2-bromo-3,4-dimethyl-6-(2-methylpyrrolidin-2-yl)phenol

2-bromo-3,4-dimethyl-6-(2-methylpyrrolidin-2-yl)phenol (PubChem CID 117457129) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is 2-bromo-3,4-dimethyl-6-(2-methylpyrrolidin-2-yl)phenol.

Molecular Properties

Compound Name2-bromo-3,4-dimethyl-6-(2-methylpyrrolidin-2-yl)phenol
PubChem CID117457129
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name2-bromo-3,4-dimethyl-6-(2-methylpyrrolidin-2-yl)phenol
SMILESCc1cc(C2(C)CCCN2)c(O)c(Br)c1C
InChIInChI=1S/C13H18BrNO/c1-8-7-10(12(16)11(14)9(8)2)13(3)5-4-6-15-13/h7,15-16H,4-6H2,1-3H3
InChIKeyZASNKUKRJOUODU-UHFFFAOYSA-N
XLogP3.37
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromo-3-methylphenyl)-2-methylpyrrolidine
CID 117388194
2-chloro-6-fluoro-3-methyl-5-(2-methylpyrrolidin-2-yl)phenol
CID 117361379
3-bromo-4-(2-methylpyrrolidin-2-yl)phenol
CID 82623381
2-(2-bromo-5-methoxy-3-methylphenyl)-2-methylpyrrolidine
CID 117457126
2-ethyl-5-methyl-4-(2-methylpyrrolidin-2-yl)phenol
CID 117313036
2-(2,4-difluoro-5-methylphenyl)-2-methylpyrrolidine
CID 117301639
2-(3-bromo-5-fluoro-2-methylphenyl)-2-methylpyrrolidine
CID 117432844
1-(3-bromo-2-hydroxy-4,5-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 117458823
2-bromo-3-fluoro-4-(2-methylpyrrolidin-2-yl)phenol
CID 117437562
3-chloro-5-methyl-4-(2-methylpyrrolidin-2-yl)benzene-1,2-diol
CID 117356258
2-(2,4-dimethoxy-5-methylphenyl)-2-methylpyrrolidine
CID 117343013
2-(3-bromo-2,4,5-trifluorophenyl)-2-methylpyrrolidine
CID 117116949

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,4-dimethyl-6-(2-methylpyrrolidin-2-yl)phenol?
The IUPAC name of 2-bromo-3,4-dimethyl-6-(2-methylpyrrolidin-2-yl)phenol (CID 117457129) is 2-bromo-3,4-dimethyl-6-(2-methylpyrrolidin-2-yl)phenol.
What is the SMILES notation for 2-bromo-3,4-dimethyl-6-(2-methylpyrrolidin-2-yl)phenol?
The canonical SMILES for 2-bromo-3,4-dimethyl-6-(2-methylpyrrolidin-2-yl)phenol is Cc1cc(C2(C)CCCN2)c(O)c(Br)c1C.
What is the InChIKey of 2-bromo-3,4-dimethyl-6-(2-methylpyrrolidin-2-yl)phenol?
The InChIKey is ZASNKUKRJOUODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-8-7-10(12(16)11(14)9(8)2)13(3)5-4-6-15-13/h7,15-16H,4-6H2,1-3H3.
What are the key properties of 2-bromo-3,4-dimethyl-6-(2-methylpyrrolidin-2-yl)phenol?
2-bromo-3,4-dimethyl-6-(2-methylpyrrolidin-2-yl)phenol has a molecular weight of 284.20 g/mol, XLogP of 3.37, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,4-dimethyl-6-(2-methylpyrrolidin-2-yl)phenol is sourced from PubChem (CID 117457129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).