1-[3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]propyl]-4-methylpiperazine

C19H31BN2O2 — CID 170863290

IUPAC1-[3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]propyl]-4-methylpiperazine
SMILESCN1CCN(CCCc2ccc(B3OCC(C)(C)CO3)cc2)CC1
InChIInChI=1S/C19H31BN2O2/c1-19(2)15-23-20(24-16-19)18-8-6-17(7-9-18)5-4-10-22-13-11-21(3)12-14-22/h6-9H,4-5,10-16H2,1-3H3
InChIKeyVJMUDKSIPKDJLQ-UHFFFAOYSA-N
MW330.28 g/mol
LogP1.63
Rot. Bonds5

About 1-[3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]propyl]-4-methylpiperazine

1-[3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]propyl]-4-methylpiperazine (PubChem CID 170863290) has the molecular formula C19H31BN2O2 and a molecular weight of 330.28 g/mol. Its IUPAC name is 1-[3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]propyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]propyl]-4-methylpiperazine
PubChem CID170863290
Molecular FormulaC19H31BN2O2
Molecular Weight330.28 g/mol
Exact Mass330.25
IUPAC Name1-[3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]propyl]-4-methylpiperazine
SMILESCN1CCN(CCCc2ccc(B3OCC(C)(C)CO3)cc2)CC1
InChIInChI=1S/C19H31BN2O2/c1-19(2)15-23-20(24-16-19)18-8-6-17(7-9-18)5-4-10-22-13-11-21(3)12-14-22/h6-9H,4-5,10-16H2,1-3H3
InChIKeyVJMUDKSIPKDJLQ-UHFFFAOYSA-N
XLogP1.63
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.28
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]propyl]-4-methylpiperazine?
The IUPAC name of 1-[3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]propyl]-4-methylpiperazine (CID 170863290) is 1-[3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]propyl]-4-methylpiperazine.
What is the SMILES notation for 1-[3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]propyl]-4-methylpiperazine?
The canonical SMILES for 1-[3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]propyl]-4-methylpiperazine is CN1CCN(CCCc2ccc(B3OCC(C)(C)CO3)cc2)CC1.
What is the InChIKey of 1-[3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]propyl]-4-methylpiperazine?
The InChIKey is VJMUDKSIPKDJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BN2O2/c1-19(2)15-23-20(24-16-19)18-8-6-17(7-9-18)5-4-10-22-13-11-21(3)12-14-22/h6-9H,4-5,10-16H2,1-3H3.
What are the key properties of 1-[3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]propyl]-4-methylpiperazine?
1-[3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]propyl]-4-methylpiperazine has a molecular weight of 330.28 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]propyl]-4-methylpiperazine is sourced from PubChem (CID 170863290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).