2-bromo-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]phenol

C15H21BrN2O — CID 82980206

IUPAC2-bromo-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]phenol
SMILESOc1ccc(CN2CCC(N3CCCC3)C2)cc1Br
InChIInChI=1S/C15H21BrN2O/c16-14-9-12(3-4-15(14)19)10-17-8-5-13(11-17)18-6-1-2-7-18/h3-4,9,13,19H,1-2,5-8,10-11H2
InChIKeyLQPIFYLOMQYJMR-UHFFFAOYSA-N
MW325.25 g/mol
LogP2.82
Rot. Bonds3

About 2-bromo-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]phenol

2-bromo-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]phenol (PubChem CID 82980206) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is 2-bromo-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]phenol.

Molecular Properties

Compound Name2-bromo-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]phenol
PubChem CID82980206
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC Name2-bromo-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]phenol
SMILESOc1ccc(CN2CCC(N3CCCC3)C2)cc1Br
InChIInChI=1S/C15H21BrN2O/c16-14-9-12(3-4-15(14)19)10-17-8-5-13(11-17)18-6-1-2-7-18/h3-4,9,13,19H,1-2,5-8,10-11H2
InChIKeyLQPIFYLOMQYJMR-UHFFFAOYSA-N
XLogP2.82
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline
CID 115557190
1-[1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]piperidine
CID 55159178
1-[(4-bromo-3-nitrophenyl)methyl]-3-pyrrolidin-1-ylpyrrolidine
CID 115557768
2-chloro-4-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]phenol
CID 82979175
5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-2-bromoaniline
CID 115557249
2-bromo-4-[(4-ethylpiperidin-1-yl)methyl]phenol
CID 82985669
2,6-dibromo-4-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]phenol
CID 107740337
4-methyl-2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]phenol
CID 82980205
2-fluoro-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 107880814
3-[(3-bromo-4-hydroxyphenyl)methyl]-1-ethylpiperidin-4-ol
CID 110537918
2,4-dichloro-3-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenol
CID 74239756
3-bromo-4-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]aniline
CID 63171631

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]phenol?
The IUPAC name of 2-bromo-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]phenol (CID 82980206) is 2-bromo-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]phenol.
What is the SMILES notation for 2-bromo-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]phenol?
The canonical SMILES for 2-bromo-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]phenol is Oc1ccc(CN2CCC(N3CCCC3)C2)cc1Br.
What is the InChIKey of 2-bromo-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]phenol?
The InChIKey is LQPIFYLOMQYJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O/c16-14-9-12(3-4-15(14)19)10-17-8-5-13(11-17)18-6-1-2-7-18/h3-4,9,13,19H,1-2,5-8,10-11H2.
What are the key properties of 2-bromo-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]phenol?
2-bromo-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]phenol has a molecular weight of 325.25 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]phenol is sourced from PubChem (CID 82980206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).