1-[(S)-(5-bromo-2-methoxyphenyl)-cyclobutylmethyl]piperazine;dihydrochloride

C16H25BrCl2N2O — CID 171275113

IUPAC1-[(S)-(5-bromo-2-methoxyphenyl)-cyclobutylmethyl]piperazine;dihydrochloride
SMILESCOc1ccc(Br)cc1[C@H](C1CCC1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H23BrN2O.2ClH/c1-20-15-6-5-13(17)11-14(15)16(12-3-2-4-12)19-9-7-18-8-10-19;;/h5-6,11-12,16,18H,2-4,7-10H2,1H3;2*1H/t16-;;/m0../s1
InChIKeyYHFJCTCKRQHDOO-SQKCAUCHSA-N
MW412.20 g/mol
LogP4.05
Rot. Bonds4

About 1-[(S)-(5-bromo-2-methoxyphenyl)-cyclobutylmethyl]piperazine;dihydrochloride

1-[(S)-(5-bromo-2-methoxyphenyl)-cyclobutylmethyl]piperazine;dihydrochloride (PubChem CID 171275113) has the molecular formula C16H25BrCl2N2O and a molecular weight of 412.20 g/mol. Its IUPAC name is 1-[(S)-(5-bromo-2-methoxyphenyl)-cyclobutylmethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-(5-bromo-2-methoxyphenyl)-cyclobutylmethyl]piperazine;dihydrochloride
PubChem CID171275113
Molecular FormulaC16H25BrCl2N2O
Molecular Weight412.20 g/mol
Exact Mass410.05
IUPAC Name1-[(S)-(5-bromo-2-methoxyphenyl)-cyclobutylmethyl]piperazine;dihydrochloride
SMILESCOc1ccc(Br)cc1[C@H](C1CCC1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H23BrN2O.2ClH/c1-20-15-6-5-13(17)11-14(15)16(12-3-2-4-12)19-9-7-18-8-10-19;;/h5-6,11-12,16,18H,2-4,7-10H2,1H3;2*1H/t16-;;/m0../s1
InChIKeyYHFJCTCKRQHDOO-SQKCAUCHSA-N
XLogP4.05
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.20
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(R)-cyclobutyl-(2-methoxy-5-propan-2-ylphenyl)methyl]piperazine;dihydrochloride
CID 171296863
1-[(S)-cyclohexyl-(2,5-dimethoxyphenyl)methyl]piperazine;dihydrochloride
CID 171274120
1-[(S)-(5-chloro-2-methoxyphenyl)-cyclopentylmethyl]piperazine;dihydrochloride
CID 171283371
1-[(S)-(5-bromo-2-chlorophenyl)-cyclobutylmethyl]piperazine
CID 171276889
1-[(S)-(4-bromo-2,5-dimethoxyphenyl)-cyclopropylmethyl]piperazine;dihydrochloride
CID 171283159
1-[(S)-(5-bromo-2-ethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171278487
1-[(R)-cyclohexyl-[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperazine;hydrochloride
CID 171171221
1-[(S)-cyclobutyl-(4-fluoro-2-methoxyphenyl)methyl]piperazine;hydrochloride
CID 171179588
1-[(R)-cyclopropyl-(2,4,5-trimethoxyphenyl)methyl]piperazine;dihydrochloride
CID 171286189
1-[(S)-(5-bromo-2-chlorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride
CID 171276894
1-[(S)-cyclobutyl-(4-methoxy-2-methylphenyl)methyl]piperazine;dihydrochloride
CID 171282616
1-[(S)-cyclobutyl-(4-fluoro-2-methoxyphenyl)methyl]piperazine
CID 171179587

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(5-bromo-2-methoxyphenyl)-cyclobutylmethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-(5-bromo-2-methoxyphenyl)-cyclobutylmethyl]piperazine;dihydrochloride (CID 171275113) is 1-[(S)-(5-bromo-2-methoxyphenyl)-cyclobutylmethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-(5-bromo-2-methoxyphenyl)-cyclobutylmethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-(5-bromo-2-methoxyphenyl)-cyclobutylmethyl]piperazine;dihydrochloride is COc1ccc(Br)cc1[C@H](C1CCC1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(S)-(5-bromo-2-methoxyphenyl)-cyclobutylmethyl]piperazine;dihydrochloride?
The InChIKey is YHFJCTCKRQHDOO-SQKCAUCHSA-N. The full InChI is InChI=1S/C16H23BrN2O.2ClH/c1-20-15-6-5-13(17)11-14(15)16(12-3-2-4-12)19-9-7-18-8-10-19;;/h5-6,11-12,16,18H,2-4,7-10H2,1H3;2*1H/t16-;;/m0../s1.
What are the key properties of 1-[(S)-(5-bromo-2-methoxyphenyl)-cyclobutylmethyl]piperazine;dihydrochloride?
1-[(S)-(5-bromo-2-methoxyphenyl)-cyclobutylmethyl]piperazine;dihydrochloride has a molecular weight of 412.20 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(5-bromo-2-methoxyphenyl)-cyclobutylmethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171275113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).