(1S)-1-[3-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanol

C16H25BrN2O — CID 78940984

IUPAC(1S)-1-[3-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanol
SMILESCC(C)CN1CCN(c2ccc([C@H](C)O)cc2Br)CC1
InChIInChI=1S/C16H25BrN2O/c1-12(2)11-18-6-8-19(9-7-18)16-5-4-14(13(3)20)10-15(16)17/h4-5,10,12-13,20H,6-9,11H2,1-3H3/t13-/m0/s1
InChIKeyUKCJPJXMLHDBKM-ZDUSSCGKSA-N
MW341.29 g/mol
LogP3.28
Rot. Bonds4

About (1S)-1-[3-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanol

(1S)-1-[3-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanol (PubChem CID 78940984) has the molecular formula C16H25BrN2O and a molecular weight of 341.29 g/mol. Its IUPAC name is (1S)-1-[3-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[3-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanol
PubChem CID78940984
Molecular FormulaC16H25BrN2O
Molecular Weight341.29 g/mol
Exact Mass340.12
IUPAC Name(1S)-1-[3-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanol
SMILESCC(C)CN1CCN(c2ccc([C@H](C)O)cc2Br)CC1
InChIInChI=1S/C16H25BrN2O/c1-12(2)11-18-6-8-19(9-7-18)16-5-4-14(13(3)20)10-15(16)17/h4-5,10,12-13,20H,6-9,11H2,1-3H3/t13-/m0/s1
InChIKeyUKCJPJXMLHDBKM-ZDUSSCGKSA-N
XLogP3.28
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1-[3-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanamine
CID 62911018
(1S)-1-[3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanol
CID 78940987
(1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanol
CID 78939151
1-[4-(azepan-1-yl)-3-bromophenyl]ethanol
CID 62907818
(1R)-1-[3-bromo-4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanol
CID 63370615
1-[3-bromo-4-(4-cyclopropylpiperazin-1-yl)phenyl]ethanol
CID 62909726
1-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanol
CID 62777793
1-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]-4-methylpiperidin-4-ol
CID 81103130
1-[3-bromo-4-[4-(dimethylamino)piperidin-1-yl]phenyl]ethanol
CID 55130530
1-[3-bromo-4-(4-ethyl-4-methylpiperidin-1-yl)phenyl]ethanol
CID 63158863
(1S)-1-[4-(8-azaspiro[4.5]decan-8-yl)-3-bromophenyl]ethanol
CID 78941137
(1R)-1-[3-bromo-4-(4-propylazepan-1-yl)phenyl]ethanol
CID 78992812

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanol?
The IUPAC name of (1S)-1-[3-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanol (CID 78940984) is (1S)-1-[3-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanol.
What is the SMILES notation for (1S)-1-[3-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanol?
The canonical SMILES for (1S)-1-[3-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanol is CC(C)CN1CCN(c2ccc([C@H](C)O)cc2Br)CC1.
What is the InChIKey of (1S)-1-[3-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanol?
The InChIKey is UKCJPJXMLHDBKM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25BrN2O/c1-12(2)11-18-6-8-19(9-7-18)16-5-4-14(13(3)20)10-15(16)17/h4-5,10,12-13,20H,6-9,11H2,1-3H3/t13-/m0/s1.
What are the key properties of (1S)-1-[3-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanol?
(1S)-1-[3-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanol has a molecular weight of 341.29 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanol is sourced from PubChem (CID 78940984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).