(1R)-N-methyl-1-[6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-pyridinyl]ethanamine

C16H25BN2O2 — CID 74890208

IUPAC(1R)-N-methyl-1-[6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-pyridinyl]ethanamine
SMILESCN[C@H](C)c1ccc(/C=C/B2OC(C)(C)C(C)(C)O2)nc1
InChIInChI=1S/C16H25BN2O2/c1-12(18-6)13-7-8-14(19-11-13)9-10-17-20-15(2,3)16(4,5)21-17/h7-12,18H,1-6H3/b10-9+/t12-/m1/s1
InChIKeyPESJDFFEBTVKHS-BZYZDCJZSA-N
MW288.20 g/mol
LogP3.01
Rot. Bonds4

About (1R)-N-methyl-1-[6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-pyridinyl]ethanamine

(1R)-N-methyl-1-[6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-pyridinyl]ethanamine (PubChem CID 74890208) has the molecular formula C16H25BN2O2 and a molecular weight of 288.20 g/mol. Its IUPAC name is (1R)-N-methyl-1-[6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-pyridinyl]ethanamine.

Molecular Properties

Compound Name(1R)-N-methyl-1-[6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-pyridinyl]ethanamine
PubChem CID74890208
Molecular FormulaC16H25BN2O2
Molecular Weight288.20 g/mol
Exact Mass288.20
IUPAC Name(1R)-N-methyl-1-[6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-pyridinyl]ethanamine
SMILESCN[C@H](C)c1ccc(/C=C/B2OC(C)(C)C(C)(C)O2)nc1
InChIInChI=1S/C16H25BN2O2/c1-12(18-6)13-7-8-14(19-11-13)9-10-17-20-15(2,3)16(4,5)21-17/h7-12,18H,1-6H3/b10-9+/t12-/m1/s1
InChIKeyPESJDFFEBTVKHS-BZYZDCJZSA-N
XLogP3.01
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.20
LogP ≤ 53.01
H-Bond Donors ≤ 51
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 (1R)-N-methyl-1-[6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-pyridinyl]ethanamine?
The IUPAC name of (1R)-N-methyl-1-[6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-pyridinyl]ethanamine (CID 74890208) is (1R)-N-methyl-1-[6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-pyridinyl]ethanamine.
What is the SMILES notation for (1R)-N-methyl-1-[6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-pyridinyl]ethanamine?
The canonical SMILES for (1R)-N-methyl-1-[6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-pyridinyl]ethanamine is CN[C@H](C)c1ccc(/C=C/B2OC(C)(C)C(C)(C)O2)nc1.
What is the InChIKey of (1R)-N-methyl-1-[6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-pyridinyl]ethanamine?
The InChIKey is PESJDFFEBTVKHS-BZYZDCJZSA-N. The full InChI is InChI=1S/C16H25BN2O2/c1-12(18-6)13-7-8-14(19-11-13)9-10-17-20-15(2,3)16(4,5)21-17/h7-12,18H,1-6H3/b10-9+/t12-/m1/s1.
What are the key properties of (1R)-N-methyl-1-[6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-pyridinyl]ethanamine?
(1R)-N-methyl-1-[6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-pyridinyl]ethanamine has a molecular weight of 288.20 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-methyl-1-[6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-pyridinyl]ethanamine is sourced from PubChem (CID 74890208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).