4-bromo-2-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenol

C13H19BrN2O — CID 67025664

IUPAC4-bromo-2-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenol
SMILESC[C@@H]1CN(Cc2cc(Br)ccc2O)C[C@H](C)N1
InChIInChI=1S/C13H19BrN2O/c1-9-6-16(7-10(2)15-9)8-11-5-12(14)3-4-13(11)17/h3-5,9-10,15,17H,6-8H2,1-2H3/t9-,10+
InChIKeyQDWNCWOOKKQAAM-AOOOYVTPSA-N
MW299.21 g/mol
LogP2.34
Rot. Bonds2

About 4-bromo-2-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenol

4-bromo-2-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenol (PubChem CID 67025664) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 4-bromo-2-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenol
PubChem CID67025664
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name4-bromo-2-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenol
SMILESC[C@@H]1CN(Cc2cc(Br)ccc2O)C[C@H](C)N1
InChIInChI=1S/C13H19BrN2O/c1-9-6-16(7-10(2)15-9)8-11-5-12(14)3-4-13(11)17/h3-5,9-10,15,17H,6-8H2,1-2H3/t9-,10+
InChIKeyQDWNCWOOKKQAAM-AOOOYVTPSA-N
XLogP2.34
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenol?
The IUPAC name of 4-bromo-2-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenol (CID 67025664) is 4-bromo-2-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenol is C[C@@H]1CN(Cc2cc(Br)ccc2O)C[C@H](C)N1.
What is the InChIKey of 4-bromo-2-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenol?
The InChIKey is QDWNCWOOKKQAAM-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-9-6-16(7-10(2)15-9)8-11-5-12(14)3-4-13(11)17/h3-5,9-10,15,17H,6-8H2,1-2H3/t9-,10+.
What are the key properties of 4-bromo-2-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenol?
4-bromo-2-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenol has a molecular weight of 299.21 g/mol, XLogP of 2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenol is sourced from PubChem (CID 67025664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).