1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylmethanamine;hydrochloride

C20H31BClNO3 — CID 171059519

IUPAC1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylmethanamine;hydrochloride
SMILESCN(C)Cc1cc(C2=CCOCC2)ccc1B1OC(C)(C)C(C)(C)O1.Cl
InChIInChI=1S/C20H30BNO3.ClH/c1-19(2)20(3,4)25-21(24-19)18-8-7-16(13-17(18)14-22(5)6)15-9-11-23-12-10-15;/h7-9,13H,10-12,14H2,1-6H3;1H
InChIKeyDMWAZBGELQTHOT-UHFFFAOYSA-N
MW379.74 g/mol
LogP3.27
Rot. Bonds4

About 1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylmethanamine;hydrochloride

1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylmethanamine;hydrochloride (PubChem CID 171059519) has the molecular formula C20H31BClNO3 and a molecular weight of 379.74 g/mol. Its IUPAC name is 1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylmethanamine;hydrochloride
PubChem CID171059519
Molecular FormulaC20H31BClNO3
Molecular Weight379.74 g/mol
Exact Mass379.21
IUPAC Name1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylmethanamine;hydrochloride
SMILESCN(C)Cc1cc(C2=CCOCC2)ccc1B1OC(C)(C)C(C)(C)O1.Cl
InChIInChI=1S/C20H30BNO3.ClH/c1-19(2)20(3,4)25-21(24-19)18-8-7-16(13-17(18)14-22(5)6)15-9-11-23-12-10-15;/h7-9,13H,10-12,14H2,1-6H3;1H
InChIKeyDMWAZBGELQTHOT-UHFFFAOYSA-N
XLogP3.27
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.74
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylmethanamine;hydrochloride 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-[5-(3,6-dihydro-2H-pyran-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylmethanamine;hydrochloride?
The IUPAC name of 1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylmethanamine;hydrochloride (CID 171059519) is 1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylmethanamine;hydrochloride.
What is the SMILES notation for 1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylmethanamine;hydrochloride?
The canonical SMILES for 1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylmethanamine;hydrochloride is CN(C)Cc1cc(C2=CCOCC2)ccc1B1OC(C)(C)C(C)(C)O1.Cl.
What is the InChIKey of 1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylmethanamine;hydrochloride?
The InChIKey is DMWAZBGELQTHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BNO3.ClH/c1-19(2)20(3,4)25-21(24-19)18-8-7-16(13-17(18)14-22(5)6)15-9-11-23-12-10-15;/h7-9,13H,10-12,14H2,1-6H3;1H.
What are the key properties of 1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylmethanamine;hydrochloride?
1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylmethanamine;hydrochloride has a molecular weight of 379.74 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylmethanamine;hydrochloride is sourced from PubChem (CID 171059519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).