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

C14H23BClNO2 — CID 138040146

IUPACN-methyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride
SMILESCNCc1cccc(B2OC(C)(C)C(C)(C)O2)c1.Cl
InChIInChI=1S/C14H22BNO2.ClH/c1-13(2)14(3,4)18-15(17-13)12-8-6-7-11(9-12)10-16-5;/h6-9,16H,10H2,1-5H3;1H
InChIKeyFQUVBWFIBHPMPQ-UHFFFAOYSA-N
MW283.61 g/mol
LogP2.13
Rot. Bonds3

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

N-methyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride (PubChem CID 138040146) has the molecular formula C14H23BClNO2 and a molecular weight of 283.61 g/mol. Its IUPAC name is N-methyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride.

Molecular Properties

Compound NameN-methyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride
PubChem CID138040146
Molecular FormulaC14H23BClNO2
Molecular Weight283.61 g/mol
Exact Mass283.15
IUPAC NameN-methyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride
SMILESCNCc1cccc(B2OC(C)(C)C(C)(C)O2)c1.Cl
InChIInChI=1S/C14H22BNO2.ClH/c1-13(2)14(3,4)18-15(17-13)12-8-6-7-11(9-12)10-16-5;/h6-9,16H,10H2,1-5H3;1H
InChIKeyFQUVBWFIBHPMPQ-UHFFFAOYSA-N
XLogP2.13
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.61
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]formamide
CID 144769662
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 2773206
4-methyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]aniline
CID 131399044
N,N'-dimethyl-N'-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethane-1,2-diamine
CID 145047359
4,4,5,5-tetramethyl-2-[3-(methylsulfanylmethyl)phenyl]-1,3,2-dioxaborolane
CID 54595580
N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide
CID 59299005
2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetohydrazide
CID 66524077
2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfamoyl]acetamide
CID 156816664
methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzoate
CID 172638888
1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
CID 18525872
3-(methylamino)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1,2-diol
CID 171858976
tert-butyl carbamate;[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylcarbamic acid
CID 68978955

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride?
The IUPAC name of N-methyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride (CID 138040146) is N-methyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride.
What is the SMILES notation for N-methyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride?
The canonical SMILES for N-methyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride is CNCc1cccc(B2OC(C)(C)C(C)(C)O2)c1.Cl.
What is the InChIKey of N-methyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride?
The InChIKey is FQUVBWFIBHPMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BNO2.ClH/c1-13(2)14(3,4)18-15(17-13)12-8-6-7-11(9-12)10-16-5;/h6-9,16H,10H2,1-5H3;1H.
What are the key properties of N-methyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride?
N-methyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride has a molecular weight of 283.61 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride is sourced from PubChem (CID 138040146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).