N-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

C19H25BN2O2 — CID 44755166

IUPACN-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESCc1ccc(CNc2ccc(B3OC(C)(C)C(C)(C)O3)cn2)cc1
InChIInChI=1S/C19H25BN2O2/c1-14-6-8-15(9-7-14)12-21-17-11-10-16(13-22-17)20-23-18(2,3)19(4,5)24-20/h6-11,13H,12H2,1-5H3,(H,21,22)
InChIKeyAFMJUGQUPACTDK-UHFFFAOYSA-N
MW324.23 g/mol
LogP3.30
Rot. Bonds4

About N-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

N-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (PubChem CID 44755166) has the molecular formula C19H25BN2O2 and a molecular weight of 324.23 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
PubChem CID44755166
Molecular FormulaC19H25BN2O2
Molecular Weight324.23 g/mol
Exact Mass324.20
IUPAC NameN-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESCc1ccc(CNc2ccc(B3OC(C)(C)C(C)(C)O3)cn2)cc1
InChIInChI=1S/C19H25BN2O2/c1-14-6-8-15(9-7-14)12-21-17-11-10-16(13-22-17)20-23-18(2,3)19(4,5)24-20/h6-11,13H,12H2,1-5H3,(H,21,22)
InChIKeyAFMJUGQUPACTDK-UHFFFAOYSA-N
XLogP3.30
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 53.30
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 N-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The IUPAC name of N-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (CID 44755166) is N-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The canonical SMILES for N-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is Cc1ccc(CNc2ccc(B3OC(C)(C)C(C)(C)O3)cn2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The InChIKey is AFMJUGQUPACTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BN2O2/c1-14-6-8-15(9-7-14)12-21-17-11-10-16(13-22-17)20-23-18(2,3)19(4,5)24-20/h6-11,13H,12H2,1-5H3,(H,21,22).
What are the key properties of N-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
N-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine has a molecular weight of 324.23 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is sourced from PubChem (CID 44755166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).