bis(3-chloro-4-methylphenyl)-(2-piperazin-1-ylethyl)borane

C20H25BCl2N2 — CID 23021406

IUPACbis(3-chloro-4-methylphenyl)-(2-piperazin-1-ylethyl)borane
SMILESCc1ccc(B(CCN2CCNCC2)c2ccc(C)c(Cl)c2)cc1Cl
InChIInChI=1S/C20H25BCl2N2/c1-15-3-5-17(13-19(15)22)21(7-10-25-11-8-24-9-12-25)18-6-4-16(2)20(23)14-18/h3-6,13-14,24H,7-12H2,1-2H3
InChIKeyRREARXBHJHRNDA-UHFFFAOYSA-N
MW375.15 g/mol
LogP3.12
Rot. Bonds5

About bis(3-chloro-4-methylphenyl)-(2-piperazin-1-ylethyl)borane

bis(3-chloro-4-methylphenyl)-(2-piperazin-1-ylethyl)borane (PubChem CID 23021406) has the molecular formula C20H25BCl2N2 and a molecular weight of 375.15 g/mol. Its IUPAC name is bis(3-chloro-4-methylphenyl)-(2-piperazin-1-ylethyl)borane.

Molecular Properties

Compound Namebis(3-chloro-4-methylphenyl)-(2-piperazin-1-ylethyl)borane
PubChem CID23021406
Molecular FormulaC20H25BCl2N2
Molecular Weight375.15 g/mol
Exact Mass374.15
IUPAC Namebis(3-chloro-4-methylphenyl)-(2-piperazin-1-ylethyl)borane
SMILESCc1ccc(B(CCN2CCNCC2)c2ccc(C)c(Cl)c2)cc1Cl
InChIInChI=1S/C20H25BCl2N2/c1-15-3-5-17(13-19(15)22)21(7-10-25-11-8-24-9-12-25)18-6-4-16(2)20(23)14-18/h3-6,13-14,24H,7-12H2,1-2H3
InChIKeyRREARXBHJHRNDA-UHFFFAOYSA-N
XLogP3.12
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.15
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(3-chloro-4-methylphenyl)-(2-piperazin-1-ylethyl)borane?
The IUPAC name of bis(3-chloro-4-methylphenyl)-(2-piperazin-1-ylethyl)borane (CID 23021406) is bis(3-chloro-4-methylphenyl)-(2-piperazin-1-ylethyl)borane.
What is the SMILES notation for bis(3-chloro-4-methylphenyl)-(2-piperazin-1-ylethyl)borane?
The canonical SMILES for bis(3-chloro-4-methylphenyl)-(2-piperazin-1-ylethyl)borane is Cc1ccc(B(CCN2CCNCC2)c2ccc(C)c(Cl)c2)cc1Cl.
What is the InChIKey of bis(3-chloro-4-methylphenyl)-(2-piperazin-1-ylethyl)borane?
The InChIKey is RREARXBHJHRNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BCl2N2/c1-15-3-5-17(13-19(15)22)21(7-10-25-11-8-24-9-12-25)18-6-4-16(2)20(23)14-18/h3-6,13-14,24H,7-12H2,1-2H3.
What are the key properties of bis(3-chloro-4-methylphenyl)-(2-piperazin-1-ylethyl)borane?
bis(3-chloro-4-methylphenyl)-(2-piperazin-1-ylethyl)borane has a molecular weight of 375.15 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-chloro-4-methylphenyl)-(2-piperazin-1-ylethyl)borane is sourced from PubChem (CID 23021406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).