2-[4-(4-aminophenyl)piperazin-1-yl]ethanol;8-bromo-2-chloroquinazoline;2-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol

C40H45Br2ClN10O2 — CID 159536311

IUPAC2-[4-(4-aminophenyl)piperazin-1-yl]ethanol;8-bromo-2-chloroquinazoline;2-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol
SMILESClc1ncc2cccc(Br)c2n1.Nc1ccc(N2CCN(CCO)CC2)cc1.OCCN1CCN(c2ccc(Nc3ncc4cccc(Br)c4n3)cc2)CC1
InChIInChI=1S/C20H22BrN5O.C12H19N3O.C8H4BrClN2/c21-18-3-1-2-15-14-22-20(24-19(15)18)23-16-4-6-17(7-5-16)26-10-8-25(9-11-26)12-13-27;13-11-1-3-12(4-2-11)15-7-5-14(6-8-15)9-10-16;9-6-3-1-2-5-4-11-8(10)12-7(5)6/h1-7,14,27H,8-13H2,(H,22,23,24);1-4,16H,5-10,13H2;1-4H
InChIKeyMDQCUBYAXNPCCA-UHFFFAOYSA-N
MW893.13 g/mol
LogP6.68
Rot. Bonds8

About 2-[4-(4-aminophenyl)piperazin-1-yl]ethanol;8-bromo-2-chloroquinazoline;2-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol

2-[4-(4-aminophenyl)piperazin-1-yl]ethanol;8-bromo-2-chloroquinazoline;2-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol (PubChem CID 159536311) has the molecular formula C40H45Br2ClN10O2 and a molecular weight of 893.13 g/mol. Its IUPAC name is 2-[4-(4-aminophenyl)piperazin-1-yl]ethanol;8-bromo-2-chloroquinazoline;2-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(4-aminophenyl)piperazin-1-yl]ethanol;8-bromo-2-chloroquinazoline;2-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol
PubChem CID159536311
Molecular FormulaC40H45Br2ClN10O2
Molecular Weight893.13 g/mol
Exact Mass890.18
IUPAC Name2-[4-(4-aminophenyl)piperazin-1-yl]ethanol;8-bromo-2-chloroquinazoline;2-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol
SMILESClc1ncc2cccc(Br)c2n1.Nc1ccc(N2CCN(CCO)CC2)cc1.OCCN1CCN(c2ccc(Nc3ncc4cccc(Br)c4n3)cc2)CC1
InChIInChI=1S/C20H22BrN5O.C12H19N3O.C8H4BrClN2/c21-18-3-1-2-15-14-22-20(24-19(15)18)23-16-4-6-17(7-5-16)26-10-8-25(9-11-26)12-13-27;13-11-1-3-12(4-2-11)15-7-5-14(6-8-15)9-10-16;9-6-3-1-2-5-4-11-8(10)12-7(5)6/h1-7,14,27H,8-13H2,(H,22,23,24);1-4,16H,5-10,13H2;1-4H
InChIKeyMDQCUBYAXNPCCA-UHFFFAOYSA-N
XLogP6.68
TPSA143.03 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.13
LogP ≤ 56.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Bis-quinazolinotriazene, 5b
CID 24816403
2-[4-[4-[(8-Bromoquinazolin-2-yl)amino]-2,3-difluorophenyl]piperazin-1-yl]ethanol
CID 155788243
8-bromo-2-chloro-7-methylquinazoline;8-bromo-7-methyl-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;butan-1-ol;4-morpholin-4-ylaniline;2,2,2-trifluoroacetaldehyde
CID 157100026
8-bromo-2-chloroquinazoline;8-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;butan-1-ol;4-(4-methylpiperazin-1-yl)aniline;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;2,2,2-trifluoroacetaldehyde
CID 160684495
6-Bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine
CID 25018825
8-bromo-N-(4-morpholinophenyl)quinazolin-2-amine
CID 117908746
2-[4-[4-[(8-Bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol
CID 117908775
8-bromo-N-(4-(4-methylpiperazin-1-yl)phenyl)quinazolin-2-amine
CID 117908934
(4-(4-((8-Bromoquinazolin-2-yl)amino)phenyl)piperazin-1-yl)ethanol
CID 118162944
2-[4-[(6-bromoquinazolin-2-yl)amino]-N-ethylanilino]ethanol
CID 153704606
8-bromo-2-chloroquinazoline;8-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;butan-1-ol;4-(4-methylpiperazin-1-yl)aniline
CID 157324324
4-Aminobenzonitrile;8-bromo-2-chloroquinazoline;4-[(8-bromoquinazolin-2-yl)amino]benzonitrile
CID 157427401

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-aminophenyl)piperazin-1-yl]ethanol;8-bromo-2-chloroquinazoline;2-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-(4-aminophenyl)piperazin-1-yl]ethanol;8-bromo-2-chloroquinazoline;2-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol (CID 159536311) is 2-[4-(4-aminophenyl)piperazin-1-yl]ethanol;8-bromo-2-chloroquinazoline;2-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-(4-aminophenyl)piperazin-1-yl]ethanol;8-bromo-2-chloroquinazoline;2-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-(4-aminophenyl)piperazin-1-yl]ethanol;8-bromo-2-chloroquinazoline;2-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol is Clc1ncc2cccc(Br)c2n1.Nc1ccc(N2CCN(CCO)CC2)cc1.OCCN1CCN(c2ccc(Nc3ncc4cccc(Br)c4n3)cc2)CC1.
What is the InChIKey of 2-[4-(4-aminophenyl)piperazin-1-yl]ethanol;8-bromo-2-chloroquinazoline;2-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol?
The InChIKey is MDQCUBYAXNPCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5O.C12H19N3O.C8H4BrClN2/c21-18-3-1-2-15-14-22-20(24-19(15)18)23-16-4-6-17(7-5-16)26-10-8-25(9-11-26)12-13-27;13-11-1-3-12(4-2-11)15-7-5-14(6-8-15)9-10-16;9-6-3-1-2-5-4-11-8(10)12-7(5)6/h1-7,14,27H,8-13H2,(H,22,23,24);1-4,16H,5-10,13H2;1-4H.
What are the key properties of 2-[4-(4-aminophenyl)piperazin-1-yl]ethanol;8-bromo-2-chloroquinazoline;2-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol?
2-[4-(4-aminophenyl)piperazin-1-yl]ethanol;8-bromo-2-chloroquinazoline;2-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol has a molecular weight of 893.13 g/mol, XLogP of 6.68, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-aminophenyl)piperazin-1-yl]ethanol;8-bromo-2-chloroquinazoline;2-[4-[4-[(8-bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 159536311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).