1-[(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)ethyl]piperazine

C13H17BrN2O2 — CID 171294888

IUPAC1-[(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)ethyl]piperazine
SMILESC[C@H](c1cc2c(cc1Br)OCO2)N1CCNCC1
InChIInChI=1S/C13H17BrN2O2/c1-9(16-4-2-15-3-5-16)10-6-12-13(7-11(10)14)18-8-17-12/h6-7,9,15H,2-5,8H2,1H3/t9-/m1/s1
InChIKeyMMDVKMKJCWTJBQ-SECBINFHSA-N
MW313.20 g/mol
LogP2.14
Rot. Bonds2

About 1-[(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)ethyl]piperazine

1-[(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)ethyl]piperazine (PubChem CID 171294888) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.20 g/mol. Its IUPAC name is 1-[(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)ethyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)ethyl]piperazine
PubChem CID171294888
Molecular FormulaC13H17BrN2O2
Molecular Weight313.20 g/mol
Exact Mass312.05
IUPAC Name1-[(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)ethyl]piperazine
SMILESC[C@H](c1cc2c(cc1Br)OCO2)N1CCNCC1
InChIInChI=1S/C13H17BrN2O2/c1-9(16-4-2-15-3-5-16)10-6-12-13(7-11(10)14)18-8-17-12/h6-7,9,15H,2-5,8H2,1H3/t9-/m1/s1
InChIKeyMMDVKMKJCWTJBQ-SECBINFHSA-N
XLogP2.14
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171294894
1-[(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)hexyl]piperazine
CID 171308271
1-[(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-fluoropropyl]piperazine;hydrochloride
CID 171167246
1-[(R)-(6-bromo-1,3-benzodioxol-5-yl)-cyclopentylmethyl]piperazine;dihydrochloride
CID 171294905
1-[(R)-(6-bromo-1,3-benzodioxol-5-yl)-cyclohexylmethyl]piperazine;dihydrochloride
CID 171294907
1-[(1R)-1-(2-bromo-4-methylphenyl)ethyl]piperazine;dihydrochloride
CID 171288103
1-[(1R)-1-(2-bromo-5-fluorophenyl)ethyl]piperazine;dihydrochloride
CID 171288485
1-[(1R)-1-(2-bromo-5-chlorophenyl)ethyl]piperazine;dihydrochloride
CID 171289338
1-[(1R)-1-(2-bromo-5-methoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171290106
1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171170551
1-[(1S)-1-(4-bromo-2,5-dimethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171283147
2-bromo-4-fluoro-6-[(1S)-1-piperazin-1-ylethyl]phenol
CID 171298115

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)ethyl]piperazine?
The IUPAC name of 1-[(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)ethyl]piperazine (CID 171294888) is 1-[(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)ethyl]piperazine.
What is the SMILES notation for 1-[(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)ethyl]piperazine?
The canonical SMILES for 1-[(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)ethyl]piperazine is C[C@H](c1cc2c(cc1Br)OCO2)N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)ethyl]piperazine?
The InChIKey is MMDVKMKJCWTJBQ-SECBINFHSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-9(16-4-2-15-3-5-16)10-6-12-13(7-11(10)14)18-8-17-12/h6-7,9,15H,2-5,8H2,1H3/t9-/m1/s1.
What are the key properties of 1-[(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)ethyl]piperazine?
1-[(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)ethyl]piperazine has a molecular weight of 313.20 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)ethyl]piperazine is sourced from PubChem (CID 171294888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).