2-chloro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridin-4-amine

C15H23BClN3O2 — CID 170815413

IUPAC2-chloro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridin-4-amine
SMILESCNCC(=Cc1c(N)ccnc1Cl)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H23BClN3O2/c1-14(2)15(3,4)22-16(21-14)10(9-19-5)8-11-12(18)6-7-20-13(11)17/h6-8,19H,9H2,1-5H3,(H2,18,20)
InChIKeyBEXCKKLILCERFE-UHFFFAOYSA-N
MW323.63 g/mol
LogP2.55
Rot. Bonds4

About 2-chloro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridin-4-amine

2-chloro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridin-4-amine (PubChem CID 170815413) has the molecular formula C15H23BClN3O2 and a molecular weight of 323.63 g/mol. Its IUPAC name is 2-chloro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridin-4-amine.

Molecular Properties

Compound Name2-chloro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridin-4-amine
PubChem CID170815413
Molecular FormulaC15H23BClN3O2
Molecular Weight323.63 g/mol
Exact Mass323.16
IUPAC Name2-chloro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridin-4-amine
SMILESCNCC(=Cc1c(N)ccnc1Cl)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H23BClN3O2/c1-14(2)15(3,4)22-16(21-14)10(9-19-5)8-11-12(18)6-7-20-13(11)17/h6-8,19H,9H2,1-5H3,(H2,18,20)
InChIKeyBEXCKKLILCERFE-UHFFFAOYSA-N
XLogP2.55
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.63
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-(4-amino-2-chloro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170804010
N-[3-(2,4-dichloro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807711
5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridin-2-amine
CID 170813926
3-(2,6-dimethylphenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814031
2-fluoro-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline
CID 170814187
3-(6-chloro-5-fluoro-3-pyridinyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814220
6-methyl-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2,3-diamine
CID 170814597
2-methyl-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline
CID 170814216
2-methoxy-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridin-3-amine
CID 170814465
2-chloro-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-4-amine
CID 74788972
3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline
CID 170813970
3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carbaldehyde
CID 170814261

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridin-4-amine?
The IUPAC name of 2-chloro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridin-4-amine (CID 170815413) is 2-chloro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridin-4-amine.
What is the SMILES notation for 2-chloro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridin-4-amine?
The canonical SMILES for 2-chloro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridin-4-amine is CNCC(=Cc1c(N)ccnc1Cl)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-chloro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridin-4-amine?
The InChIKey is BEXCKKLILCERFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BClN3O2/c1-14(2)15(3,4)22-16(21-14)10(9-19-5)8-11-12(18)6-7-20-13(11)17/h6-8,19H,9H2,1-5H3,(H2,18,20).
What are the key properties of 2-chloro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridin-4-amine?
2-chloro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridin-4-amine has a molecular weight of 323.63 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridin-4-amine is sourced from PubChem (CID 170815413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).