2-bromo-5-piperazin-1-ylphenol;ethane;methane;(2-methylcyclopropyl)benzene

C25H41BrN2O — CID 142108034

IUPAC2-bromo-5-piperazin-1-ylphenol;ethane;methane;(2-methylcyclopropyl)benzene
SMILESC.CC.CC.CC1CC1c1ccccc1.Oc1cc(N2CCNCC2)ccc1Br
InChIInChI=1S/C10H13BrN2O.C10H12.2C2H6.CH4/c11-9-2-1-8(7-10(9)14)13-5-3-12-4-6-13;1-8-7-10(8)9-5-3-2-4-6-9;2*1-2;/h1-2,7,12,14H,3-6H2;2-6,8,10H,7H2,1H3;2*1-2H3;1H4
InChIKeyPKCSSHODNKPZAO-UHFFFAOYSA-N
MW465.52 g/mol
LogP7.06
Rot. Bonds2

About 2-bromo-5-piperazin-1-ylphenol;ethane;methane;(2-methylcyclopropyl)benzene

2-bromo-5-piperazin-1-ylphenol;ethane;methane;(2-methylcyclopropyl)benzene (PubChem CID 142108034) has the molecular formula C25H41BrN2O and a molecular weight of 465.52 g/mol. Its IUPAC name is 2-bromo-5-piperazin-1-ylphenol;ethane;methane;(2-methylcyclopropyl)benzene.

Molecular Properties

Compound Name2-bromo-5-piperazin-1-ylphenol;ethane;methane;(2-methylcyclopropyl)benzene
PubChem CID142108034
Molecular FormulaC25H41BrN2O
Molecular Weight465.52 g/mol
Exact Mass464.24
IUPAC Name2-bromo-5-piperazin-1-ylphenol;ethane;methane;(2-methylcyclopropyl)benzene
SMILESC.CC.CC.CC1CC1c1ccccc1.Oc1cc(N2CCNCC2)ccc1Br
InChIInChI=1S/C10H13BrN2O.C10H12.2C2H6.CH4/c11-9-2-1-8(7-10(9)14)13-5-3-12-4-6-13;1-8-7-10(8)9-5-3-2-4-6-9;2*1-2;/h1-2,7,12,14H,3-6H2;2-6,8,10H,7H2,1H3;2*1-2H3;1H4
InChIKeyPKCSSHODNKPZAO-UHFFFAOYSA-N
XLogP7.06
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.52
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-3-methylphenyl)piperazine;hydrochloride
CID 21071017
2-(hydroxymethyl)-5-piperazin-1-ylphenol
CID 84780243
ethane;molecular hydrogen;1-phenylpiperazine
CID 144544571
(5R,6S)-6-phenyl-5-(4-piperazin-1-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 134579787
1-(4-bromo-3-methylphenyl)-4-[(2-phenylcyclopropyl)methyl]piperazine
CID 20736310
ethane;5-(2-methoxy-4-piperazin-1-ylphenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;vanadium;hydrate
CID 177319230
2-hydroxy-N-phenyl-4-piperazin-1-ylbenzamide
CID 126622011
(2-bromo-5-piperazin-1-ylphenyl)methanol;tert-butyl formate
CID 174928802
2-methoxy-4-piperazin-1-ylphenol
CID 24820540
1-[4-bromo-3-(trifluoromethyl)phenyl]piperazine
CID 56984078
[(1S,2S)-2-phenylcyclopropyl]-piperazin-1-ylmethanone
CID 51893718
4-[4-[(1S,2S)-2-methylcyclopropyl]phenyl]morpholine
CID 166443931

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-piperazin-1-ylphenol;ethane;methane;(2-methylcyclopropyl)benzene?
The IUPAC name of 2-bromo-5-piperazin-1-ylphenol;ethane;methane;(2-methylcyclopropyl)benzene (CID 142108034) is 2-bromo-5-piperazin-1-ylphenol;ethane;methane;(2-methylcyclopropyl)benzene.
What is the SMILES notation for 2-bromo-5-piperazin-1-ylphenol;ethane;methane;(2-methylcyclopropyl)benzene?
The canonical SMILES for 2-bromo-5-piperazin-1-ylphenol;ethane;methane;(2-methylcyclopropyl)benzene is C.CC.CC.CC1CC1c1ccccc1.Oc1cc(N2CCNCC2)ccc1Br.
What is the InChIKey of 2-bromo-5-piperazin-1-ylphenol;ethane;methane;(2-methylcyclopropyl)benzene?
The InChIKey is PKCSSHODNKPZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O.C10H12.2C2H6.CH4/c11-9-2-1-8(7-10(9)14)13-5-3-12-4-6-13;1-8-7-10(8)9-5-3-2-4-6-9;2*1-2;/h1-2,7,12,14H,3-6H2;2-6,8,10H,7H2,1H3;2*1-2H3;1H4.
What are the key properties of 2-bromo-5-piperazin-1-ylphenol;ethane;methane;(2-methylcyclopropyl)benzene?
2-bromo-5-piperazin-1-ylphenol;ethane;methane;(2-methylcyclopropyl)benzene has a molecular weight of 465.52 g/mol, XLogP of 7.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-piperazin-1-ylphenol;ethane;methane;(2-methylcyclopropyl)benzene is sourced from PubChem (CID 142108034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).