4-bromo-2-(1-pyrrolidin-1-ylethyl)phenol

C12H16BrNO — CID 82974943

IUPAC4-bromo-2-(1-pyrrolidin-1-ylethyl)phenol
SMILESCC(c1cc(Br)ccc1O)N1CCCC1
InChIInChI=1S/C12H16BrNO/c1-9(14-6-2-3-7-14)11-8-10(13)4-5-12(11)15/h4-5,8-9,15H,2-3,6-7H2,1H3
InChIKeyKYCBHQBFUNILMB-UHFFFAOYSA-N
MW270.17 g/mol
LogP3.31
Rot. Bonds2

About 4-bromo-2-(1-pyrrolidin-1-ylethyl)phenol

4-bromo-2-(1-pyrrolidin-1-ylethyl)phenol (PubChem CID 82974943) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is 4-bromo-2-(1-pyrrolidin-1-ylethyl)phenol.

Molecular Properties

Compound Name4-bromo-2-(1-pyrrolidin-1-ylethyl)phenol
PubChem CID82974943
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC Name4-bromo-2-(1-pyrrolidin-1-ylethyl)phenol
SMILESCC(c1cc(Br)ccc1O)N1CCCC1
InChIInChI=1S/C12H16BrNO/c1-9(14-6-2-3-7-14)11-8-10(13)4-5-12(11)15/h4-5,8-9,15H,2-3,6-7H2,1H3
InChIKeyKYCBHQBFUNILMB-UHFFFAOYSA-N
XLogP3.31
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[1-(4-cyclopentylpiperazin-1-yl)ethyl]phenol
CID 82959216
4-bromo-2-[1-(4-ethylazepan-1-yl)ethyl]phenol
CID 82981102
4-chloro-2-(1-piperidin-1-ylethyl)phenol
CID 82977404
4-bromo-2-[1-(4-ethoxypiperidin-1-yl)ethyl]phenol
CID 82982029
4-bromo-2-[1-(2,2,6,6-tetramethylmorpholin-4-yl)ethyl]phenol
CID 102746762
4-bromo-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]phenol
CID 82981094
4-bromo-2-[1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]phenol
CID 82962422
1-[1-(4-bromophenyl)ethyl]pyrrolidine
CID 12738008
4-bromo-2-[1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenol
CID 82958799
5-fluoro-2-(1-pyrrolidin-1-ylethyl)phenol
CID 82974867
4-chloro-2-[1-(4-methyl-1,4-diazepan-1-yl)ethyl]phenol
CID 82975278
1-[1-(4-bromophenyl)ethyl]pyrrolidine;hydrochloride
CID 119032014

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(1-pyrrolidin-1-ylethyl)phenol?
The IUPAC name of 4-bromo-2-(1-pyrrolidin-1-ylethyl)phenol (CID 82974943) is 4-bromo-2-(1-pyrrolidin-1-ylethyl)phenol.
What is the SMILES notation for 4-bromo-2-(1-pyrrolidin-1-ylethyl)phenol?
The canonical SMILES for 4-bromo-2-(1-pyrrolidin-1-ylethyl)phenol is CC(c1cc(Br)ccc1O)N1CCCC1.
What is the InChIKey of 4-bromo-2-(1-pyrrolidin-1-ylethyl)phenol?
The InChIKey is KYCBHQBFUNILMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO/c1-9(14-6-2-3-7-14)11-8-10(13)4-5-12(11)15/h4-5,8-9,15H,2-3,6-7H2,1H3.
What are the key properties of 4-bromo-2-(1-pyrrolidin-1-ylethyl)phenol?
4-bromo-2-(1-pyrrolidin-1-ylethyl)phenol has a molecular weight of 270.17 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(1-pyrrolidin-1-ylethyl)phenol is sourced from PubChem (CID 82974943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).