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

C14H22BNO2 — CID 99774998

IUPAC(1R)-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine
SMILESC[C@@H](N)c1ccccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H22BNO2/c1-10(16)11-8-6-7-9-12(11)15-17-13(2,3)14(4,5)18-15/h6-10H,16H2,1-5H3/t10-/m1/s1
InChIKeyIDTMWMRHIRWSDU-SNVBAGLBSA-N
MW247.15 g/mol
LogP2.01
Rot. Bonds2

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

(1R)-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine (PubChem CID 99774998) has the molecular formula C14H22BNO2 and a molecular weight of 247.15 g/mol. Its IUPAC name is (1R)-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine
PubChem CID99774998
Molecular FormulaC14H22BNO2
Molecular Weight247.15 g/mol
Exact Mass247.17
IUPAC Name(1R)-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine
SMILESC[C@@H](N)c1ccccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H22BNO2/c1-10(16)11-8-6-7-9-12(11)15-17-13(2,3)14(4,5)18-15/h6-10H,16H2,1-5H3/t10-/m1/s1
InChIKeyIDTMWMRHIRWSDU-SNVBAGLBSA-N
XLogP2.01
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.15
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (1R)-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine?
The IUPAC name of (1R)-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine (CID 99774998) is (1R)-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine.
What is the SMILES notation for (1R)-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine?
The canonical SMILES for (1R)-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine is C[C@@H](N)c1ccccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of (1R)-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine?
The InChIKey is IDTMWMRHIRWSDU-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H22BNO2/c1-10(16)11-8-6-7-9-12(11)15-17-13(2,3)14(4,5)18-15/h6-10H,16H2,1-5H3/t10-/m1/s1.
What are the key properties of (1R)-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine?
(1R)-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine has a molecular weight of 247.15 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine is sourced from PubChem (CID 99774998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).