(1S)-1-[2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4-pyridinyl]prop-2-en-1-amine

C16H23BN2O2 — CID 74789346

IUPAC(1S)-1-[2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4-pyridinyl]prop-2-en-1-amine
SMILESC=C[C@H](N)c1ccnc(/C=C/B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C16H23BN2O2/c1-6-14(18)12-8-10-19-13(11-12)7-9-17-20-15(2,3)16(4,5)21-17/h6-11,14H,1,18H2,2-5H3/b9-7+/t14-/m0/s1
InChIKeyNSJFJVLKLKPRSN-KGXGESDWSA-N
MW286.18 g/mol
LogP2.91
Rot. Bonds4

About (1S)-1-[2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4-pyridinyl]prop-2-en-1-amine

(1S)-1-[2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4-pyridinyl]prop-2-en-1-amine (PubChem CID 74789346) has the molecular formula C16H23BN2O2 and a molecular weight of 286.18 g/mol. Its IUPAC name is (1S)-1-[2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4-pyridinyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(1S)-1-[2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4-pyridinyl]prop-2-en-1-amine
PubChem CID74789346
Molecular FormulaC16H23BN2O2
Molecular Weight286.18 g/mol
Exact Mass286.19
IUPAC Name(1S)-1-[2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4-pyridinyl]prop-2-en-1-amine
SMILESC=C[C@H](N)c1ccnc(/C=C/B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C16H23BN2O2/c1-6-14(18)12-8-10-19-13(11-12)7-9-17-20-15(2,3)16(4,5)21-17/h6-11,14H,1,18H2,2-5H3/b9-7+/t14-/m0/s1
InChIKeyNSJFJVLKLKPRSN-KGXGESDWSA-N
XLogP2.91
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.18
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S)-1-[2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4-pyridinyl]prop-2-en-1-amine with MolForge

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Launch Full Analysis

Related Compounds

1-[2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4-pyridinyl]ethanamine
CID 74788736
(1S)-1-[2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4-pyridinyl]ethane-1,2-diamine
CID 74789351
4-propyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 57416755
4-(chloromethyl)-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 74789366
4-(methoxymethyl)-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 74890692
2-methyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-4-amine
CID 57416568
2-chloro-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-4-amine
CID 74788972
2,3-dimethyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 57416557
(1R)-N-methyl-1-[6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-pyridinyl]ethanamine
CID 74890208
6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrrolo[3,2-c]pyridine
CID 57416716
1-pyridin-4-ylprop-2-en-1-amine
CID 55293732
4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,8-naphthyridine
CID 74788995

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4-pyridinyl]prop-2-en-1-amine?
The IUPAC name of (1S)-1-[2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4-pyridinyl]prop-2-en-1-amine (CID 74789346) is (1S)-1-[2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4-pyridinyl]prop-2-en-1-amine.
What is the SMILES notation for (1S)-1-[2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4-pyridinyl]prop-2-en-1-amine?
The canonical SMILES for (1S)-1-[2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4-pyridinyl]prop-2-en-1-amine is C=C[C@H](N)c1ccnc(/C=C/B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of (1S)-1-[2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4-pyridinyl]prop-2-en-1-amine?
The InChIKey is NSJFJVLKLKPRSN-KGXGESDWSA-N. The full InChI is InChI=1S/C16H23BN2O2/c1-6-14(18)12-8-10-19-13(11-12)7-9-17-20-15(2,3)16(4,5)21-17/h6-11,14H,1,18H2,2-5H3/b9-7+/t14-/m0/s1.
What are the key properties of (1S)-1-[2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4-pyridinyl]prop-2-en-1-amine?
(1S)-1-[2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4-pyridinyl]prop-2-en-1-amine has a molecular weight of 286.18 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4-pyridinyl]prop-2-en-1-amine is sourced from PubChem (CID 74789346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).