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

C20H33BN2O2 — CID 175597630

IUPACN,N-dimethyl-1-[3-(2-methylpyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
SMILESCC1CCCN1c1cc(CN(C)C)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C20H33BN2O2/c1-15-9-8-10-23(15)18-12-16(14-22(6)7)11-17(13-18)21-24-19(2,3)20(4,5)25-21/h11-13,15H,8-10,14H2,1-7H3
InChIKeyICZOIENBQYCTLZ-UHFFFAOYSA-N
MW344.31 g/mol
LogP3.04
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]methanamine

N,N-dimethyl-1-[3-(2-methylpyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine (PubChem CID 175597630) has the molecular formula C20H33BN2O2 and a molecular weight of 344.31 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]methanamine.

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]methanamine
PubChem CID175597630
Molecular FormulaC20H33BN2O2
Molecular Weight344.31 g/mol
Exact Mass344.26
IUPAC NameN,N-dimethyl-1-[3-(2-methylpyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
SMILESCC1CCCN1c1cc(CN(C)C)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C20H33BN2O2/c1-15-9-8-10-23(15)18-12-16(14-22(6)7)11-17(13-18)21-24-19(2,3)20(4,5)25-21/h11-13,15H,8-10,14H2,1-7H3
InChIKeyICZOIENBQYCTLZ-UHFFFAOYSA-N
XLogP3.04
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 53.04
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 N,N-dimethyl-1-[3-(2-methylpyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine?
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]methanamine (CID 175597630) is N,N-dimethyl-1-[3-(2-methylpyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine.
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]methanamine?
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]methanamine is CC1CCCN1c1cc(CN(C)C)cc(B2OC(C)(C)C(C)(C)O2)c1.
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]methanamine?
The InChIKey is ICZOIENBQYCTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33BN2O2/c1-15-9-8-10-23(15)18-12-16(14-22(6)7)11-17(13-18)21-24-19(2,3)20(4,5)25-21/h11-13,15H,8-10,14H2,1-7H3.
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]methanamine?
N,N-dimethyl-1-[3-(2-methylpyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine has a molecular weight of 344.31 g/mol, XLogP of 3.04, 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]methanamine is sourced from PubChem (CID 175597630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).