2-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol

C17H25BrN2O — CID 171275973

IUPAC2-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol
SMILESOc1c(Br)cccc1[C@H](C1CCCCC1)N1CCNCC1
InChIInChI=1S/C17H25BrN2O/c18-15-8-4-7-14(17(15)21)16(13-5-2-1-3-6-13)20-11-9-19-10-12-20/h4,7-8,13,16,19,21H,1-3,5-6,9-12H2/t16-/m0/s1
InChIKeyULLITVVEFGMVBF-INIZCTEOSA-N
MW353.30 g/mol
LogP3.68
Rot. Bonds3

About 2-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol

2-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol (PubChem CID 171275973) has the molecular formula C17H25BrN2O and a molecular weight of 353.30 g/mol. Its IUPAC name is 2-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol
PubChem CID171275973
Molecular FormulaC17H25BrN2O
Molecular Weight353.30 g/mol
Exact Mass352.12
IUPAC Name2-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol
SMILESOc1c(Br)cccc1[C@H](C1CCCCC1)N1CCNCC1
InChIInChI=1S/C17H25BrN2O/c18-15-8-4-7-14(17(15)21)16(13-5-2-1-3-6-13)20-11-9-19-10-12-20/h4,7-8,13,16,19,21H,1-3,5-6,9-12H2/t16-/m0/s1
InChIKeyULLITVVEFGMVBF-INIZCTEOSA-N
XLogP3.68
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 53.68
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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Related Compounds

2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-6-fluorophenol
CID 171168242
3-[(R)-cyclobutyl(piperazin-1-yl)methyl]benzene-1,2-diol
CID 171287317
1-[(R)-(3-bromo-2-fluorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride
CID 171289324
3-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-fluorophenol;dihydrochloride
CID 171297376
3-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-fluorophenol
CID 171299852
2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-6-fluorophenol
CID 171175032
2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-fluorophenol
CID 171300614
2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-6-fluorophenol;hydrochloride
CID 171175033
4-[(R)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol
CID 171286806
3,6-dibromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol
CID 171300252
2-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol
CID 171300572
3-bromo-6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2-fluorophenol;dihydrochloride
CID 171297372

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol?
The IUPAC name of 2-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol (CID 171275973) is 2-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol.
What is the SMILES notation for 2-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol?
The canonical SMILES for 2-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol is Oc1c(Br)cccc1[C@H](C1CCCCC1)N1CCNCC1.
What is the InChIKey of 2-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol?
The InChIKey is ULLITVVEFGMVBF-INIZCTEOSA-N. The full InChI is InChI=1S/C17H25BrN2O/c18-15-8-4-7-14(17(15)21)16(13-5-2-1-3-6-13)20-11-9-19-10-12-20/h4,7-8,13,16,19,21H,1-3,5-6,9-12H2/t16-/m0/s1.
What are the key properties of 2-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol?
2-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol has a molecular weight of 353.30 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol is sourced from PubChem (CID 171275973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).