6-bromo-3-chloro-2-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol

C15H20BrClN2O — CID 171299930

IUPAC6-bromo-3-chloro-2-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol
SMILESOc1c(Br)ccc(Cl)c1[C@@H](C1CCC1)N1CCNCC1
InChIInChI=1S/C15H20BrClN2O/c16-11-4-5-12(17)13(15(11)20)14(10-2-1-3-10)19-8-6-18-7-9-19/h4-5,10,14,18,20H,1-3,6-9H2/t14-/m1/s1
InChIKeyJSVGKVLJLYNJTP-CQSZACIVSA-N
MW359.70 g/mol
LogP3.55
Rot. Bonds3

About 6-bromo-3-chloro-2-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol

6-bromo-3-chloro-2-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol (PubChem CID 171299930) has the molecular formula C15H20BrClN2O and a molecular weight of 359.70 g/mol. Its IUPAC name is 6-bromo-3-chloro-2-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name6-bromo-3-chloro-2-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol
PubChem CID171299930
Molecular FormulaC15H20BrClN2O
Molecular Weight359.70 g/mol
Exact Mass358.04
IUPAC Name6-bromo-3-chloro-2-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol
SMILESOc1c(Br)ccc(Cl)c1[C@@H](C1CCC1)N1CCNCC1
InChIInChI=1S/C15H20BrClN2O/c16-11-4-5-12(17)13(15(11)20)14(10-2-1-3-10)19-8-6-18-7-9-19/h4-5,10,14,18,20H,1-3,6-9H2/t14-/m1/s1
InChIKeyJSVGKVLJLYNJTP-CQSZACIVSA-N
XLogP3.55
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.70
LogP ≤ 53.55
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

3,6-dibromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol
CID 171300252
3-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-6-fluorophenol
CID 171297931
6-amino-3-bromo-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]phenol
CID 171297531
6-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol
CID 171299570
6-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol;dihydrochloride
CID 171299571
6-amino-3-bromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol
CID 171300012
1-[(S)-(5-bromo-2-chlorophenyl)-cyclobutylmethyl]piperazine
CID 171276889
2-bromo-3-chloro-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171300773
3-bromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride
CID 171297414
4-bromo-3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile;dihydrochloride
CID 171298931
6-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-methoxyphenol;dihydrochloride
CID 171298612
6-bromo-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3-(trifluoromethyl)phenol
CID 171301928

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-chloro-2-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol?
The IUPAC name of 6-bromo-3-chloro-2-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol (CID 171299930) is 6-bromo-3-chloro-2-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol.
What is the SMILES notation for 6-bromo-3-chloro-2-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol?
The canonical SMILES for 6-bromo-3-chloro-2-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol is Oc1c(Br)ccc(Cl)c1[C@@H](C1CCC1)N1CCNCC1.
What is the InChIKey of 6-bromo-3-chloro-2-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol?
The InChIKey is JSVGKVLJLYNJTP-CQSZACIVSA-N. The full InChI is InChI=1S/C15H20BrClN2O/c16-11-4-5-12(17)13(15(11)20)14(10-2-1-3-10)19-8-6-18-7-9-19/h4-5,10,14,18,20H,1-3,6-9H2/t14-/m1/s1.
What are the key properties of 6-bromo-3-chloro-2-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol?
6-bromo-3-chloro-2-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol has a molecular weight of 359.70 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-chloro-2-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol is sourced from PubChem (CID 171299930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).