1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-methylbutan-1-ol;methane;2-methyl-1-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]butan-1-ol

C50H74BBrN4O4 — CID 159355001

IUPAC1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-methylbutan-1-ol;methane;2-methyl-1-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]butan-1-ol
SMILESC.C.CCC(C)C(O)c1ccc(N2CCN(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)CC2)cc1.CCC(C)C(O)c1ccc(N2CCN(c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C27H39BN2O3.C21H27BrN2O.2CH4/c1-7-20(2)25(31)21-8-12-23(13-9-21)29-16-18-30(19-17-29)24-14-10-22(11-15-24)28-32-26(3,4)27(5,6)33-28;1-3-16(2)21(25)17-4-8-19(9-5-17)23-12-14-24(15-13-23)20-10-6-18(22)7-11-20;;/h8-15,20,25,31H,7,16-19H2,1-6H3;4-11,16,21,25H,3,12-15H2,1-2H3;2*1H4
InChIKeyLHUSDLCTPLEIIR-UHFFFAOYSA-N
MW885.88 g/mol
LogP10.52
Rot. Bonds11

About 1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-methylbutan-1-ol;methane;2-methyl-1-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]butan-1-ol

1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-methylbutan-1-ol;methane;2-methyl-1-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]butan-1-ol (PubChem CID 159355001) has the molecular formula C50H74BBrN4O4 and a molecular weight of 885.88 g/mol. Its IUPAC name is 1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-methylbutan-1-ol;methane;2-methyl-1-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]butan-1-ol.

Molecular Properties

Compound Name1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-methylbutan-1-ol;methane;2-methyl-1-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]butan-1-ol
PubChem CID159355001
Molecular FormulaC50H74BBrN4O4
Molecular Weight885.88 g/mol
Exact Mass884.50
IUPAC Name1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-methylbutan-1-ol;methane;2-methyl-1-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]butan-1-ol
SMILESC.C.CCC(C)C(O)c1ccc(N2CCN(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)CC2)cc1.CCC(C)C(O)c1ccc(N2CCN(c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C27H39BN2O3.C21H27BrN2O.2CH4/c1-7-20(2)25(31)21-8-12-23(13-9-21)29-16-18-30(19-17-29)24-14-10-22(11-15-24)28-32-26(3,4)27(5,6)33-28;1-3-16(2)21(25)17-4-8-19(9-5-17)23-12-14-24(15-13-23)20-10-6-18(22)7-11-20;;/h8-15,20,25,31H,7,16-19H2,1-6H3;4-11,16,21,25H,3,12-15H2,1-2H3;2*1H4
InChIKeyLHUSDLCTPLEIIR-UHFFFAOYSA-N
XLogP10.52
TPSA71.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.88
LogP ≤ 510.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-methylbutan-1-ol;methane;2-methyl-1-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]butan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-methylbutan-1-ol;methane;2-methyl-1-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]butan-1-ol?
The IUPAC name of 1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-methylbutan-1-ol;methane;2-methyl-1-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]butan-1-ol (CID 159355001) is 1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-methylbutan-1-ol;methane;2-methyl-1-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]butan-1-ol.
What is the SMILES notation for 1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-methylbutan-1-ol;methane;2-methyl-1-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]butan-1-ol?
The canonical SMILES for 1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-methylbutan-1-ol;methane;2-methyl-1-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]butan-1-ol is C.C.CCC(C)C(O)c1ccc(N2CCN(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)CC2)cc1.CCC(C)C(O)c1ccc(N2CCN(c3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-methylbutan-1-ol;methane;2-methyl-1-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]butan-1-ol?
The InChIKey is LHUSDLCTPLEIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39BN2O3.C21H27BrN2O.2CH4/c1-7-20(2)25(31)21-8-12-23(13-9-21)29-16-18-30(19-17-29)24-14-10-22(11-15-24)28-32-26(3,4)27(5,6)33-28;1-3-16(2)21(25)17-4-8-19(9-5-17)23-12-14-24(15-13-23)20-10-6-18(22)7-11-20;;/h8-15,20,25,31H,7,16-19H2,1-6H3;4-11,16,21,25H,3,12-15H2,1-2H3;2*1H4.
What are the key properties of 1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-methylbutan-1-ol;methane;2-methyl-1-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]butan-1-ol?
1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-methylbutan-1-ol;methane;2-methyl-1-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]butan-1-ol has a molecular weight of 885.88 g/mol, XLogP of 10.52, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-methylbutan-1-ol;methane;2-methyl-1-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]butan-1-ol is sourced from PubChem (CID 159355001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).