3-(3-chloroquinoxalin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine

C17H21BClN3O2 — CID 170806964

IUPAC3-(3-chloroquinoxalin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
SMILESCC1(C)OB(C(=Cc2ccc3ncc(Cl)nc3c2)CN)OC1(C)C
InChIInChI=1S/C17H21BClN3O2/c1-16(2)17(3,4)24-18(23-16)12(9-20)7-11-5-6-13-14(8-11)22-15(19)10-21-13/h5-8,10H,9,20H2,1-4H3
InChIKeyMBEATHHTRAOWJA-UHFFFAOYSA-N
MW345.64 g/mol
LogP3.26
Rot. Bonds3

About 3-(3-chloroquinoxalin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine

3-(3-chloroquinoxalin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine (PubChem CID 170806964) has the molecular formula C17H21BClN3O2 and a molecular weight of 345.64 g/mol. Its IUPAC name is 3-(3-chloroquinoxalin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine.

Molecular Properties

Compound Name3-(3-chloroquinoxalin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
PubChem CID170806964
Molecular FormulaC17H21BClN3O2
Molecular Weight345.64 g/mol
Exact Mass345.14
IUPAC Name3-(3-chloroquinoxalin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
SMILESCC1(C)OB(C(=Cc2ccc3ncc(Cl)nc3c2)CN)OC1(C)C
InChIInChI=1S/C17H21BClN3O2/c1-16(2)17(3,4)24-18(23-16)12(9-20)7-11-5-6-13-14(8-11)22-15(19)10-21-13/h5-8,10H,9,20H2,1-4H3
InChIKeyMBEATHHTRAOWJA-UHFFFAOYSA-N
XLogP3.26
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.64
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-chloropyrazin-2-amine
CID 170806128
3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-chloropyrazin-2-amine
CID 170806129
3-(2-fluoro-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170805815
[5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-pyridinyl]methanol
CID 170806100
5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carbaldehyde
CID 170806099
5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-chloropyridine-3-carbonitrile
CID 170806290
5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-chloropyrimidin-4-amine
CID 170806124
3-(1-benzofuran-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170806466
3-(2-chloro-1,3-benzothiazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801657
3-(4-fluoro-3-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170805858
5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylpyridin-2-amine
CID 170805980
5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-fluoropyridin-3-amine
CID 170805972

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloroquinoxalin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The IUPAC name of 3-(3-chloroquinoxalin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine (CID 170806964) is 3-(3-chloroquinoxalin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine.
What is the SMILES notation for 3-(3-chloroquinoxalin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The canonical SMILES for 3-(3-chloroquinoxalin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine is CC1(C)OB(C(=Cc2ccc3ncc(Cl)nc3c2)CN)OC1(C)C.
What is the InChIKey of 3-(3-chloroquinoxalin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The InChIKey is MBEATHHTRAOWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BClN3O2/c1-16(2)17(3,4)24-18(23-16)12(9-20)7-11-5-6-13-14(8-11)22-15(19)10-21-13/h5-8,10H,9,20H2,1-4H3.
What are the key properties of 3-(3-chloroquinoxalin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
3-(3-chloroquinoxalin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine has a molecular weight of 345.64 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloroquinoxalin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine is sourced from PubChem (CID 170806964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).