(3S)-1-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]pyrrolidin-3-ol

C15H22BrN3O — CID 150770228

IUPAC(3S)-1-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]pyrrolidin-3-ol
SMILESCN1CCN(c2ccc(Br)cc2N2CC[C@H](O)C2)CC1
InChIInChI=1S/C15H22BrN3O/c1-17-6-8-18(9-7-17)14-3-2-12(16)10-15(14)19-5-4-13(20)11-19/h2-3,10,13,20H,4-9,11H2,1H3/t13-/m0/s1
InChIKeyJZRXJZSYHUIINU-ZDUSSCGKSA-N
MW340.27 g/mol
LogP1.77
Rot. Bonds2

About (3S)-1-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]pyrrolidin-3-ol

(3S)-1-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]pyrrolidin-3-ol (PubChem CID 150770228) has the molecular formula C15H22BrN3O and a molecular weight of 340.27 g/mol. Its IUPAC name is (3S)-1-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]pyrrolidin-3-ol
PubChem CID150770228
Molecular FormulaC15H22BrN3O
Molecular Weight340.27 g/mol
Exact Mass339.09
IUPAC Name(3S)-1-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]pyrrolidin-3-ol
SMILESCN1CCN(c2ccc(Br)cc2N2CC[C@H](O)C2)CC1
InChIInChI=1S/C15H22BrN3O/c1-17-6-8-18(9-7-17)14-3-2-12(16)10-15(14)19-5-4-13(20)11-19/h2-3,10,13,20H,4-9,11H2,1H3/t13-/m0/s1
InChIKeyJZRXJZSYHUIINU-ZDUSSCGKSA-N
XLogP1.77
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 112694716
(3R)-1-[4-bromo-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 103696653
(3S)-1-(4-bromophenyl)pyrrolidin-3-ol
CID 67148437
1-(2-amino-4-bromophenyl)piperidin-4-ol
CID 24695126
1-(2-amino-5-bromophenyl)piperidin-3-ol
CID 65343065
1-[4-bromo-2-(methylaminomethyl)phenyl]piperidin-4-ol
CID 114061726
1-(4-amino-2-bromophenyl)pyrrolidin-3-ol
CID 62917357
1-[5-bromo-2-(hydroxymethyl)phenyl]piperidin-4-ol
CID 43365039
1-(2-amino-4-bromophenyl)-4-methylpiperidin-3-ol
CID 102955441
1-[5-bromo-2-(bromomethyl)phenyl]-4-methylpiperazine
CID 107078956
ethyl (E)-3-[5-bromo-2-(3-hydroxypyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate
CID 86606684
N-[[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 43280395

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]pyrrolidin-3-ol (CID 150770228) is (3S)-1-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]pyrrolidin-3-ol is CN1CCN(c2ccc(Br)cc2N2CC[C@H](O)C2)CC1.
What is the InChIKey of (3S)-1-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]pyrrolidin-3-ol?
The InChIKey is JZRXJZSYHUIINU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22BrN3O/c1-17-6-8-18(9-7-17)14-3-2-12(16)10-15(14)19-5-4-13(20)11-19/h2-3,10,13,20H,4-9,11H2,1H3/t13-/m0/s1.
What are the key properties of (3S)-1-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]pyrrolidin-3-ol?
(3S)-1-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]pyrrolidin-3-ol has a molecular weight of 340.27 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]pyrrolidin-3-ol is sourced from PubChem (CID 150770228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).