N,N-dimethyl-1-[3-(2-methylpyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine

C21H35BN2O2 — CID 175597664

IUPACN,N-dimethyl-1-[3-(2-methylpyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine
SMILESCC(c1cc(B2OC(C)(C)C(C)(C)O2)cc(N2CCCC2C)c1)N(C)C
InChIInChI=1S/C21H35BN2O2/c1-15-10-9-11-24(15)19-13-17(16(2)23(7)8)12-18(14-19)22-25-20(3,4)21(5,6)26-22/h12-16H,9-11H2,1-8H3
InChIKeyFCDLIKGCLHGLSN-UHFFFAOYSA-N
MW358.34 g/mol
LogP3.60
Rot. Bonds4

About N,N-dimethyl-1-[3-(2-methylpyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine

N,N-dimethyl-1-[3-(2-methylpyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine (PubChem CID 175597664) has the molecular formula C21H35BN2O2 and a molecular weight of 358.34 g/mol. Its IUPAC name is N,N-dimethyl-1-[3-(2-methylpyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[3-(2-methylpyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine
PubChem CID175597664
Molecular FormulaC21H35BN2O2
Molecular Weight358.34 g/mol
Exact Mass358.28
IUPAC NameN,N-dimethyl-1-[3-(2-methylpyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine
SMILESCC(c1cc(B2OC(C)(C)C(C)(C)O2)cc(N2CCCC2C)c1)N(C)C
InChIInChI=1S/C21H35BN2O2/c1-15-10-9-11-24(15)19-13-17(16(2)23(7)8)12-18(14-19)22-25-20(3,4)21(5,6)26-22/h12-16H,9-11H2,1-8H3
InChIKeyFCDLIKGCLHGLSN-UHFFFAOYSA-N
XLogP3.60
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-1-[3-(2-methylpyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine 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 N,N-dimethyl-1-[3-(2-methylpyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine?
The IUPAC name of N,N-dimethyl-1-[3-(2-methylpyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine (CID 175597664) is N,N-dimethyl-1-[3-(2-methylpyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine.
What is the SMILES notation for N,N-dimethyl-1-[3-(2-methylpyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine?
The canonical SMILES for N,N-dimethyl-1-[3-(2-methylpyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine is CC(c1cc(B2OC(C)(C)C(C)(C)O2)cc(N2CCCC2C)c1)N(C)C.
What is the InChIKey of N,N-dimethyl-1-[3-(2-methylpyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine?
The InChIKey is FCDLIKGCLHGLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35BN2O2/c1-15-10-9-11-24(15)19-13-17(16(2)23(7)8)12-18(14-19)22-25-20(3,4)21(5,6)26-22/h12-16H,9-11H2,1-8H3.
What are the key properties of N,N-dimethyl-1-[3-(2-methylpyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine?
N,N-dimethyl-1-[3-(2-methylpyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine has a molecular weight of 358.34 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[3-(2-methylpyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine is sourced from PubChem (CID 175597664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).