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

C20H33BN2O3 — CID 174214379

IUPACN,N-dimethyl-1-[2-(2-methylmorpholin-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
SMILESCC1CN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2CN(C)C)CCO1
InChIInChI=1S/C20H33BN2O3/c1-15-13-23(10-11-24-15)18-9-8-17(12-16(18)14-22(6)7)21-25-19(2,3)20(4,5)26-21/h8-9,12,15H,10-11,13-14H2,1-7H3
InChIKeyQVJMQAMHLWVERE-UHFFFAOYSA-N
MW360.31 g/mol
LogP2.27
Rot. Bonds4

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

N,N-dimethyl-1-[2-(2-methylmorpholin-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine (PubChem CID 174214379) has the molecular formula C20H33BN2O3 and a molecular weight of 360.31 g/mol. Its IUPAC name is N,N-dimethyl-1-[2-(2-methylmorpholin-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[2-(2-methylmorpholin-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
PubChem CID174214379
Molecular FormulaC20H33BN2O3
Molecular Weight360.31 g/mol
Exact Mass360.26
IUPAC NameN,N-dimethyl-1-[2-(2-methylmorpholin-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
SMILESCC1CN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2CN(C)C)CCO1
InChIInChI=1S/C20H33BN2O3/c1-15-13-23(10-11-24-15)18-9-8-17(12-16(18)14-22(6)7)21-25-19(2,3)20(4,5)26-21/h8-9,12,15H,10-11,13-14H2,1-7H3
InChIKeyQVJMQAMHLWVERE-UHFFFAOYSA-N
XLogP2.27
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.31
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-(2-methylmorpholin-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine?
The IUPAC name of N,N-dimethyl-1-[2-(2-methylmorpholin-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine (CID 174214379) is N,N-dimethyl-1-[2-(2-methylmorpholin-4-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-[2-(2-methylmorpholin-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[2-(2-methylmorpholin-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine is CC1CN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2CN(C)C)CCO1.
What is the InChIKey of N,N-dimethyl-1-[2-(2-methylmorpholin-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine?
The InChIKey is QVJMQAMHLWVERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33BN2O3/c1-15-13-23(10-11-24-15)18-9-8-17(12-16(18)14-22(6)7)21-25-19(2,3)20(4,5)26-21/h8-9,12,15H,10-11,13-14H2,1-7H3.
What are the key properties of N,N-dimethyl-1-[2-(2-methylmorpholin-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine?
N,N-dimethyl-1-[2-(2-methylmorpholin-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine has a molecular weight of 360.31 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[2-(2-methylmorpholin-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine is sourced from PubChem (CID 174214379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).