N,N'-dimethyl-N'-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethane-1,2-diamine

C17H29BN2O2 — CID 145047359

IUPACN,N'-dimethyl-N'-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethane-1,2-diamine
SMILESCNCCN(C)Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C17H29BN2O2/c1-16(2)17(3,4)22-18(21-16)15-9-7-8-14(12-15)13-20(6)11-10-19-5/h7-9,12,19H,10-11,13H2,1-6H3
InChIKeyGLLADLMYRVUYTM-UHFFFAOYSA-N
MW304.24 g/mol
LogP1.64
Rot. Bonds6

About N,N'-dimethyl-N'-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethane-1,2-diamine

N,N'-dimethyl-N'-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethane-1,2-diamine (PubChem CID 145047359) has the molecular formula C17H29BN2O2 and a molecular weight of 304.24 g/mol. Its IUPAC name is N,N'-dimethyl-N'-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-dimethyl-N'-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethane-1,2-diamine
PubChem CID145047359
Molecular FormulaC17H29BN2O2
Molecular Weight304.24 g/mol
Exact Mass304.23
IUPAC NameN,N'-dimethyl-N'-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethane-1,2-diamine
SMILESCNCCN(C)Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C17H29BN2O2/c1-16(2)17(3,4)22-18(21-16)15-9-7-8-14(12-15)13-20(6)11-10-19-5/h7-9,12,19H,10-11,13H2,1-6H3
InChIKeyGLLADLMYRVUYTM-UHFFFAOYSA-N
XLogP1.64
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.24
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride
CID 138040146
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 2773206
N-[(3-fluorophenyl)methyl]-N-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 113249425
2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetohydrazide
CID 66524077
methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzoate
CID 172638888
N-[3-(dimethylamino)propyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 2769538
N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide
CID 59299005
1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
CID 18525872
N'-[(3,5-dibromophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 107972041
N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-2-pyridin-4-ylethanamine
CID 113250299
1-pyridin-4-yl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
CID 149014655
N'-[(3-chlorophenyl)methyl]-N,N'-dimethylpentane-1,5-diamine
CID 62428888

Frequently Asked Questions

What is the IUPAC name of N,N'-dimethyl-N'-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethane-1,2-diamine?
The IUPAC name of N,N'-dimethyl-N'-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethane-1,2-diamine (CID 145047359) is N,N'-dimethyl-N'-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N,N'-dimethyl-N'-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethane-1,2-diamine?
The canonical SMILES for N,N'-dimethyl-N'-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethane-1,2-diamine is CNCCN(C)Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of N,N'-dimethyl-N'-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethane-1,2-diamine?
The InChIKey is GLLADLMYRVUYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BN2O2/c1-16(2)17(3,4)22-18(21-16)15-9-7-8-14(12-15)13-20(6)11-10-19-5/h7-9,12,19H,10-11,13H2,1-6H3.
What are the key properties of N,N'-dimethyl-N'-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethane-1,2-diamine?
N,N'-dimethyl-N'-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethane-1,2-diamine has a molecular weight of 304.24 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dimethyl-N'-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 145047359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).