2-piperazin-1-ylethanamine;tris(2-methoxyphenyl)borane

C27H36BN3O3 — CID 45050786

IUPAC2-piperazin-1-ylethanamine;tris(2-methoxyphenyl)borane
SMILESCOc1ccccc1B(c1ccccc1OC)c1ccccc1OC.NCCN1CCNCC1
InChIInChI=1S/C21H21BO3.C6H15N3/c1-23-19-13-7-4-10-16(19)22(17-11-5-8-14-20(17)24-2)18-12-6-9-15-21(18)25-3;7-1-4-9-5-2-8-3-6-9/h4-15H,1-3H3;8H,1-7H2
InChIKeyWXVRGENONIASMQ-UHFFFAOYSA-N
MW461.42 g/mol
LogP1.08
Rot. Bonds8

About 2-piperazin-1-ylethanamine;tris(2-methoxyphenyl)borane

2-piperazin-1-ylethanamine;tris(2-methoxyphenyl)borane (PubChem CID 45050786) has the molecular formula C27H36BN3O3 and a molecular weight of 461.42 g/mol. Its IUPAC name is 2-piperazin-1-ylethanamine;tris(2-methoxyphenyl)borane.

Molecular Properties

Compound Name2-piperazin-1-ylethanamine;tris(2-methoxyphenyl)borane
PubChem CID45050786
Molecular FormulaC27H36BN3O3
Molecular Weight461.42 g/mol
Exact Mass461.28
IUPAC Name2-piperazin-1-ylethanamine;tris(2-methoxyphenyl)borane
SMILESCOc1ccccc1B(c1ccccc1OC)c1ccccc1OC.NCCN1CCNCC1
InChIInChI=1S/C21H21BO3.C6H15N3/c1-23-19-13-7-4-10-16(19)22(17-11-5-8-14-20(17)24-2)18-12-6-9-15-21(18)25-3;7-1-4-9-5-2-8-3-6-9/h4-15H,1-3H3;8H,1-7H2
InChIKeyWXVRGENONIASMQ-UHFFFAOYSA-N
XLogP1.08
TPSA68.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.42
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-methoxyphenyl)ethyl]piperazine;dihydrochloride
CID 52983547
methane;2-piperazin-1-ylethanamine
CID 160655027
1-(2-methoxyphenyl)-3-piperazin-1-ylpropan-1-one
CID 82064831
1-[2-[3-(2-methoxyphenoxy)propoxy]ethyl]piperazine
CID 82353822
N-[(2-methoxyphenyl)methyl]-N-methyl-2-piperazin-1-ylethanamine
CID 54983695
2-[4-[2-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]ethyl]piperazin-1-yl]ethanamine
CID 130322012
3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine
CID 10467259
1-[(2S)-2-fluoro-2-(2-methoxyphenyl)ethyl]piperazine
CID 129493112
1-[(E)-4-(2-methoxyphenyl)but-3-enyl]-1,4-diazepane
CID 95466933
2-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanamine
CID 23287971
3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982247
1-[2-[2-(difluoromethyl)-3-methoxyphenyl]ethyl]piperazine
CID 117429080

Frequently Asked Questions

What is the IUPAC name of 2-piperazin-1-ylethanamine;tris(2-methoxyphenyl)borane?
The IUPAC name of 2-piperazin-1-ylethanamine;tris(2-methoxyphenyl)borane (CID 45050786) is 2-piperazin-1-ylethanamine;tris(2-methoxyphenyl)borane.
What is the SMILES notation for 2-piperazin-1-ylethanamine;tris(2-methoxyphenyl)borane?
The canonical SMILES for 2-piperazin-1-ylethanamine;tris(2-methoxyphenyl)borane is COc1ccccc1B(c1ccccc1OC)c1ccccc1OC.NCCN1CCNCC1.
What is the InChIKey of 2-piperazin-1-ylethanamine;tris(2-methoxyphenyl)borane?
The InChIKey is WXVRGENONIASMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BO3.C6H15N3/c1-23-19-13-7-4-10-16(19)22(17-11-5-8-14-20(17)24-2)18-12-6-9-15-21(18)25-3;7-1-4-9-5-2-8-3-6-9/h4-15H,1-3H3;8H,1-7H2.
What are the key properties of 2-piperazin-1-ylethanamine;tris(2-methoxyphenyl)borane?
2-piperazin-1-ylethanamine;tris(2-methoxyphenyl)borane has a molecular weight of 461.42 g/mol, XLogP of 1.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-ylethanamine;tris(2-methoxyphenyl)borane is sourced from PubChem (CID 45050786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).