N,N-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-yl]oxyethanamine

C19H27BN2O3 — CID 123996425

IUPACN,N-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-yl]oxyethanamine
SMILESCN(C)CCOc1ccc(B2OC(C)(C)C(C)(C)O2)c2cccnc12
InChIInChI=1S/C19H27BN2O3/c1-18(2)19(3,4)25-20(24-18)15-9-10-16(23-13-12-22(5)6)17-14(15)8-7-11-21-17/h7-11H,12-13H2,1-6H3
InChIKeyKLMXXKVREZAMIX-UHFFFAOYSA-N
MW342.25 g/mol
LogP2.47
Rot. Bonds5

About N,N-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-yl]oxyethanamine

N,N-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-yl]oxyethanamine (PubChem CID 123996425) has the molecular formula C19H27BN2O3 and a molecular weight of 342.25 g/mol. Its IUPAC name is N,N-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-yl]oxyethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-yl]oxyethanamine
PubChem CID123996425
Molecular FormulaC19H27BN2O3
Molecular Weight342.25 g/mol
Exact Mass342.21
IUPAC NameN,N-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-yl]oxyethanamine
SMILESCN(C)CCOc1ccc(B2OC(C)(C)C(C)(C)O2)c2cccnc12
InChIInChI=1S/C19H27BN2O3/c1-18(2)19(3,4)25-20(24-18)15-9-10-16(23-13-12-22(5)6)17-14(15)8-7-11-21-17/h7-11H,12-13H2,1-6H3
InChIKeyKLMXXKVREZAMIX-UHFFFAOYSA-N
XLogP2.47
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.25
LogP ≤ 52.47
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-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-yl]oxyethanamine?
The IUPAC name of N,N-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-yl]oxyethanamine (CID 123996425) is N,N-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-yl]oxyethanamine.
What is the SMILES notation for N,N-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-yl]oxyethanamine?
The canonical SMILES for N,N-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-yl]oxyethanamine is CN(C)CCOc1ccc(B2OC(C)(C)C(C)(C)O2)c2cccnc12.
What is the InChIKey of N,N-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-yl]oxyethanamine?
The InChIKey is KLMXXKVREZAMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BN2O3/c1-18(2)19(3,4)25-20(24-18)15-9-10-16(23-13-12-22(5)6)17-14(15)8-7-11-21-17/h7-11H,12-13H2,1-6H3.
What are the key properties of N,N-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-yl]oxyethanamine?
N,N-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-yl]oxyethanamine has a molecular weight of 342.25 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-yl]oxyethanamine is sourced from PubChem (CID 123996425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).