1-[(S)-(5-bromo-2-chlorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride

C17H26BrCl3N2 — CID 171276894

IUPAC1-[(S)-(5-bromo-2-chlorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride
SMILESCl.Cl.Clc1ccc(Br)cc1[C@H](C1CCCCC1)N1CCNCC1
InChIInChI=1S/C17H24BrClN2.2ClH/c18-14-6-7-16(19)15(12-14)17(13-4-2-1-3-5-13)21-10-8-20-9-11-21;;/h6-7,12-13,17,20H,1-5,8-11H2;2*1H/t17-;;/m0../s1
InChIKeyCXVASJBGDLUDOW-RMRYJAPISA-N
MW444.67 g/mol
LogP5.47
Rot. Bonds3

About 1-[(S)-(5-bromo-2-chlorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride

1-[(S)-(5-bromo-2-chlorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride (PubChem CID 171276894) has the molecular formula C17H26BrCl3N2 and a molecular weight of 444.67 g/mol. Its IUPAC name is 1-[(S)-(5-bromo-2-chlorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-(5-bromo-2-chlorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride
PubChem CID171276894
Molecular FormulaC17H26BrCl3N2
Molecular Weight444.67 g/mol
Exact Mass442.03
IUPAC Name1-[(S)-(5-bromo-2-chlorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride
SMILESCl.Cl.Clc1ccc(Br)cc1[C@H](C1CCCCC1)N1CCNCC1
InChIInChI=1S/C17H24BrClN2.2ClH/c18-14-6-7-16(19)15(12-14)17(13-4-2-1-3-5-13)21-10-8-20-9-11-21;;/h6-7,12-13,17,20H,1-5,8-11H2;2*1H/t17-;;/m0../s1
InChIKeyCXVASJBGDLUDOW-RMRYJAPISA-N
XLogP5.47
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.67
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(S)-(5-bromo-2-chlorophenyl)-cyclobutylmethyl]piperazine
CID 171276889
1-[(R)-cyclohexyl-(2,5-dichlorophenyl)methyl]piperazine;dihydrochloride
CID 171288565
1-[(S)-(2-chloro-5-fluorophenyl)-cyclohexylmethyl]piperazine
CID 171164473
1-[(S)-(2-chloro-5-fluorophenyl)-cyclopentylmethyl]piperazine
CID 171164593
1-[(R)-[2-chloro-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;hydrochloride
CID 171171751
1-[(R)-[2-chloro-5-(trifluoromethyl)phenyl]-cyclopentylmethyl]piperazine;dihydrochloride
CID 171292778
1-[(S)-cyclopropyl-(2,5-dichlorophenyl)methyl]piperazine;dihydrochloride
CID 171275931
4-bromo-2-chloro-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171300211
2-bromo-3-chloro-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171300773
1-[(S)-(2-chloro-5-nitrophenyl)-cyclohexylmethyl]piperazine
CID 171278647
1-[(R)-(2-chloro-5-nitrophenyl)-cyclohexylmethyl]piperazine
CID 171291272
1-[(S)-(2-bromo-4-chlorophenyl)-cyclopentylmethyl]piperazine;dihydrochloride
CID 171276766

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(5-bromo-2-chlorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-(5-bromo-2-chlorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride (CID 171276894) is 1-[(S)-(5-bromo-2-chlorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-(5-bromo-2-chlorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-(5-bromo-2-chlorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride is Cl.Cl.Clc1ccc(Br)cc1[C@H](C1CCCCC1)N1CCNCC1.
What is the InChIKey of 1-[(S)-(5-bromo-2-chlorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride?
The InChIKey is CXVASJBGDLUDOW-RMRYJAPISA-N. The full InChI is InChI=1S/C17H24BrClN2.2ClH/c18-14-6-7-16(19)15(12-14)17(13-4-2-1-3-5-13)21-10-8-20-9-11-21;;/h6-7,12-13,17,20H,1-5,8-11H2;2*1H/t17-;;/m0../s1.
What are the key properties of 1-[(S)-(5-bromo-2-chlorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride?
1-[(S)-(5-bromo-2-chlorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride has a molecular weight of 444.67 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(5-bromo-2-chlorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171276894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).