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

C22H30BNO2 — CID 113249464

IUPACN-methyl-N-[(2-methylphenyl)methyl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
SMILESCc1ccccc1CN(C)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C22H30BNO2/c1-17-9-7-8-10-19(17)16-24(6)15-18-11-13-20(14-12-18)23-25-21(2,3)22(4,5)26-23/h7-14H,15-16H2,1-6H3
InChIKeyBEZOFJMVMDTVFL-UHFFFAOYSA-N
MW351.30 g/mol
LogP3.93
Rot. Bonds5

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

N-methyl-N-[(2-methylphenyl)methyl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine (PubChem CID 113249464) has the molecular formula C22H30BNO2 and a molecular weight of 351.30 g/mol. Its IUPAC name is N-methyl-N-[(2-methylphenyl)methyl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine.

Molecular Properties

Compound NameN-methyl-N-[(2-methylphenyl)methyl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
PubChem CID113249464
Molecular FormulaC22H30BNO2
Molecular Weight351.30 g/mol
Exact Mass351.24
IUPAC NameN-methyl-N-[(2-methylphenyl)methyl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
SMILESCc1ccccc1CN(C)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C22H30BNO2/c1-17-9-7-8-10-19(17)16-24(6)15-18-11-13-20(14-12-18)23-25-21(2,3)22(4,5)26-23/h7-14H,15-16H2,1-6H3
InChIKeyBEZOFJMVMDTVFL-UHFFFAOYSA-N
XLogP3.93
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.30
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methyl-N-[(2-methylphenyl)methyl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine?
The IUPAC name of N-methyl-N-[(2-methylphenyl)methyl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine (CID 113249464) is N-methyl-N-[(2-methylphenyl)methyl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine.
What is the SMILES notation for N-methyl-N-[(2-methylphenyl)methyl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine?
The canonical SMILES for N-methyl-N-[(2-methylphenyl)methyl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine is Cc1ccccc1CN(C)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of N-methyl-N-[(2-methylphenyl)methyl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine?
The InChIKey is BEZOFJMVMDTVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BNO2/c1-17-9-7-8-10-19(17)16-24(6)15-18-11-13-20(14-12-18)23-25-21(2,3)22(4,5)26-23/h7-14H,15-16H2,1-6H3.
What are the key properties of N-methyl-N-[(2-methylphenyl)methyl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine?
N-methyl-N-[(2-methylphenyl)methyl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine has a molecular weight of 351.30 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(2-methylphenyl)methyl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine is sourced from PubChem (CID 113249464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).