2-[2-[4-[[4-[2-(dimethylamino)ethoxy-phenylboranyl]phenyl]methoxymethyl]phenyl]ethyl-methylboranyl]oxy-N,N-dimethylethanamine;methane

C32H48B2N2O3 — CID 158438242

IUPAC2-[2-[4-[[4-[2-(dimethylamino)ethoxy-phenylboranyl]phenyl]methoxymethyl]phenyl]ethyl-methylboranyl]oxy-N,N-dimethylethanamine;methane
SMILESC.CB(CCc1ccc(COCc2ccc(B(OCCN(C)C)c3ccccc3)cc2)cc1)OCCN(C)C
InChIInChI=1S/C31H44B2N2O3.CH4/c1-32(37-23-21-34(2)3)20-19-27-11-13-28(14-12-27)25-36-26-29-15-17-31(18-16-29)33(38-24-22-35(4)5)30-9-7-6-8-10-30;/h6-18H,19-26H2,1-5H3;1H4
InChIKeyHCMMQICEIKHLPQ-UHFFFAOYSA-N
MW530.37 g/mol
LogP4.47
Rot. Bonds17

About 2-[2-[4-[[4-[2-(dimethylamino)ethoxy-phenylboranyl]phenyl]methoxymethyl]phenyl]ethyl-methylboranyl]oxy-N,N-dimethylethanamine;methane

2-[2-[4-[[4-[2-(dimethylamino)ethoxy-phenylboranyl]phenyl]methoxymethyl]phenyl]ethyl-methylboranyl]oxy-N,N-dimethylethanamine;methane (PubChem CID 158438242) has the molecular formula C32H48B2N2O3 and a molecular weight of 530.37 g/mol. Its IUPAC name is 2-[2-[4-[[4-[2-(dimethylamino)ethoxy-phenylboranyl]phenyl]methoxymethyl]phenyl]ethyl-methylboranyl]oxy-N,N-dimethylethanamine;methane.

Molecular Properties

Compound Name2-[2-[4-[[4-[2-(dimethylamino)ethoxy-phenylboranyl]phenyl]methoxymethyl]phenyl]ethyl-methylboranyl]oxy-N,N-dimethylethanamine;methane
PubChem CID158438242
Molecular FormulaC32H48B2N2O3
Molecular Weight530.37 g/mol
Exact Mass530.39
IUPAC Name2-[2-[4-[[4-[2-(dimethylamino)ethoxy-phenylboranyl]phenyl]methoxymethyl]phenyl]ethyl-methylboranyl]oxy-N,N-dimethylethanamine;methane
SMILESC.CB(CCc1ccc(COCc2ccc(B(OCCN(C)C)c3ccccc3)cc2)cc1)OCCN(C)C
InChIInChI=1S/C31H44B2N2O3.CH4/c1-32(37-23-21-34(2)3)20-19-27-11-13-28(14-12-27)25-36-26-29-15-17-31(18-16-29)33(38-24-22-35(4)5)30-9-7-6-8-10-30;/h6-18H,19-26H2,1-5H3;1H4
InChIKeyHCMMQICEIKHLPQ-UHFFFAOYSA-N
XLogP4.47
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.37
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[2-[2-(dimethylamino)ethoxy-phenylboranyl]phenoxy]phenyl]-phenylboranyl]oxy-N,N-dimethylethanamine
CID 67391923
2-[[3-[[3-[2-aminoethoxy(phenyl)boranyl]phenyl]methoxymethyl]phenyl]-phenylboranyl]oxyethanamine;2-[[4-[[4-[2-aminoethoxy(phenyl)boranyl]phenyl]methoxymethyl]phenyl]-phenylboranyl]oxyethanamine
CID 158758252
N,N-dimethyl-2-[(4-methylphenyl)-naphthalen-1-ylboranyl]oxyethanamine;methane
CID 159130335
2-[(4-ethylphenyl)-phenylboranyl]oxyethanamine;methane
CID 162089768
2-[(3-chloro-4-methylphenyl)-(4-ethylphenyl)boranyl]oxy-N,N-dimethylethanamine
CID 58414175
2-[(4-ethylphenyl)-phenylboranyl]oxyethanamine
CID 58414178
2-bis(4-chloro-3-fluorophenyl)boranyloxy-N,N-dimethylethanamine
CID 58413882
N-[2-[4-[2-(dimethylamino)ethoxymethyl]phenyl]ethyl]-2-methylpropan-2-amine
CID 105350642
N-[2-[4-[2-(dimethylamino)ethoxymethyl]phenyl]ethyl]propan-1-amine
CID 105350646
ethane;phenylmethoxymethylbenzene
CID 90943549
(4-methylphenyl)-[4-(2-phenylethoxymethyl)phenyl]borinic acid
CID 142235021
N-[[4-[2-(dimethylamino)ethoxymethyl]phenyl]methyl]propan-2-amine
CID 62459122

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[4-[2-(dimethylamino)ethoxy-phenylboranyl]phenyl]methoxymethyl]phenyl]ethyl-methylboranyl]oxy-N,N-dimethylethanamine;methane?
The IUPAC name of 2-[2-[4-[[4-[2-(dimethylamino)ethoxy-phenylboranyl]phenyl]methoxymethyl]phenyl]ethyl-methylboranyl]oxy-N,N-dimethylethanamine;methane (CID 158438242) is 2-[2-[4-[[4-[2-(dimethylamino)ethoxy-phenylboranyl]phenyl]methoxymethyl]phenyl]ethyl-methylboranyl]oxy-N,N-dimethylethanamine;methane.
What is the SMILES notation for 2-[2-[4-[[4-[2-(dimethylamino)ethoxy-phenylboranyl]phenyl]methoxymethyl]phenyl]ethyl-methylboranyl]oxy-N,N-dimethylethanamine;methane?
The canonical SMILES for 2-[2-[4-[[4-[2-(dimethylamino)ethoxy-phenylboranyl]phenyl]methoxymethyl]phenyl]ethyl-methylboranyl]oxy-N,N-dimethylethanamine;methane is C.CB(CCc1ccc(COCc2ccc(B(OCCN(C)C)c3ccccc3)cc2)cc1)OCCN(C)C.
What is the InChIKey of 2-[2-[4-[[4-[2-(dimethylamino)ethoxy-phenylboranyl]phenyl]methoxymethyl]phenyl]ethyl-methylboranyl]oxy-N,N-dimethylethanamine;methane?
The InChIKey is HCMMQICEIKHLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44B2N2O3.CH4/c1-32(37-23-21-34(2)3)20-19-27-11-13-28(14-12-27)25-36-26-29-15-17-31(18-16-29)33(38-24-22-35(4)5)30-9-7-6-8-10-30;/h6-18H,19-26H2,1-5H3;1H4.
What are the key properties of 2-[2-[4-[[4-[2-(dimethylamino)ethoxy-phenylboranyl]phenyl]methoxymethyl]phenyl]ethyl-methylboranyl]oxy-N,N-dimethylethanamine;methane?
2-[2-[4-[[4-[2-(dimethylamino)ethoxy-phenylboranyl]phenyl]methoxymethyl]phenyl]ethyl-methylboranyl]oxy-N,N-dimethylethanamine;methane has a molecular weight of 530.37 g/mol, XLogP of 4.47, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[4-[2-(dimethylamino)ethoxy-phenylboranyl]phenyl]methoxymethyl]phenyl]ethyl-methylboranyl]oxy-N,N-dimethylethanamine;methane is sourced from PubChem (CID 158438242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).