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

C15H22BrCl3N2O — CID 171300211

IUPAC4-bromo-2-chloro-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol;dihydrochloride
SMILESCl.Cl.Oc1c(Cl)cc(Br)cc1[C@@H](C1CCC1)N1CCNCC1
InChIInChI=1S/C15H20BrClN2O.2ClH/c16-11-8-12(15(20)13(17)9-11)14(10-2-1-3-10)19-6-4-18-5-7-19;;/h8-10,14,18,20H,1-7H2;2*1H/t14-;;/m1../s1
InChIKeyCBAAPUSRRBQKSH-FMOMHUKBSA-N
MW432.62 g/mol
LogP4.40
Rot. Bonds3

About 4-bromo-2-chloro-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol;dihydrochloride

4-bromo-2-chloro-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol;dihydrochloride (PubChem CID 171300211) has the molecular formula C15H22BrCl3N2O and a molecular weight of 432.62 g/mol. Its IUPAC name is 4-bromo-2-chloro-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol;dihydrochloride.

Molecular Properties

Compound Name4-bromo-2-chloro-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol;dihydrochloride
PubChem CID171300211
Molecular FormulaC15H22BrCl3N2O
Molecular Weight432.62 g/mol
Exact Mass430.00
IUPAC Name4-bromo-2-chloro-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol;dihydrochloride
SMILESCl.Cl.Oc1c(Cl)cc(Br)cc1[C@@H](C1CCC1)N1CCNCC1
InChIInChI=1S/C15H20BrClN2O.2ClH/c16-11-8-12(15(20)13(17)9-11)14(10-2-1-3-10)19-6-4-18-5-7-19;;/h8-10,14,18,20H,1-7H2;2*1H/t14-;;/m1../s1
InChIKeyCBAAPUSRRBQKSH-FMOMHUKBSA-N
XLogP4.40
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.62
LogP ≤ 54.40
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

4-bromo-2-chloro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171297739
2,4-dichloro-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]phenol
CID 171284821
1-[(S)-(5-bromo-2-chlorophenyl)-cyclobutylmethyl]piperazine
CID 171276889
4-bromo-2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-6-(trifluoromethyl)phenol;dihydrochloride
CID 171301895
1-[(S)-(5-bromo-2-chlorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride
CID 171276894
2-bromo-3-chloro-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171300773
2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171284788
4-bromo-2-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol
CID 171300202
2-bromo-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-methoxyphenol
CID 171301210
6-bromo-3-chloro-2-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol
CID 171299930
1-[(R)-(2-bromo-5-chlorophenyl)-cyclobutylmethyl]piperazine;dihydrochloride
CID 171289352
4-bromo-2-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171297725

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol;dihydrochloride?
The IUPAC name of 4-bromo-2-chloro-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol;dihydrochloride (CID 171300211) is 4-bromo-2-chloro-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol;dihydrochloride.
What is the SMILES notation for 4-bromo-2-chloro-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol;dihydrochloride?
The canonical SMILES for 4-bromo-2-chloro-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol;dihydrochloride is Cl.Cl.Oc1c(Cl)cc(Br)cc1[C@@H](C1CCC1)N1CCNCC1.
What is the InChIKey of 4-bromo-2-chloro-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol;dihydrochloride?
The InChIKey is CBAAPUSRRBQKSH-FMOMHUKBSA-N. The full InChI is InChI=1S/C15H20BrClN2O.2ClH/c16-11-8-12(15(20)13(17)9-11)14(10-2-1-3-10)19-6-4-18-5-7-19;;/h8-10,14,18,20H,1-7H2;2*1H/t14-;;/m1../s1.
What are the key properties of 4-bromo-2-chloro-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol;dihydrochloride?
4-bromo-2-chloro-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol;dihydrochloride has a molecular weight of 432.62 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol;dihydrochloride is sourced from PubChem (CID 171300211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).