N,N'-diamino-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimidamide

C13H21BN4O2 — CID 142619558

IUPACN,N'-diamino-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimidamide
SMILESCC1(C)OB(c2cccc(N(N)/C=N\N)c2)OC1(C)C
InChIInChI=1S/C13H21BN4O2/c1-12(2)13(3,4)20-14(19-12)10-6-5-7-11(8-10)18(16)9-17-15/h5-9H,15-16H2,1-4H3/b17-9-
InChIKeyNLNGIFFSDUFTAA-MFOYZWKCSA-N
MW276.15 g/mol
LogP0.57
Rot. Bonds3

About N,N'-diamino-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimidamide

N,N'-diamino-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimidamide (PubChem CID 142619558) has the molecular formula C13H21BN4O2 and a molecular weight of 276.15 g/mol. Its IUPAC name is N,N'-diamino-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimidamide.

Molecular Properties

Compound NameN,N'-diamino-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimidamide
PubChem CID142619558
Molecular FormulaC13H21BN4O2
Molecular Weight276.15 g/mol
Exact Mass276.18
IUPAC NameN,N'-diamino-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimidamide
SMILESCC1(C)OB(c2cccc(N(N)/C=N\N)c2)OC1(C)C
InChIInChI=1S/C13H21BN4O2/c1-12(2)13(3,4)20-14(19-12)10-6-5-7-11(8-10)18(16)9-17-15/h5-9H,15-16H2,1-4H3/b17-9-
InChIKeyNLNGIFFSDUFTAA-MFOYZWKCSA-N
XLogP0.57
TPSA86.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.15
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
CID 57416160
2-[N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetic acid
CID 91338145
tert-butyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid
CID 53400604
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 2773206
2-[9,10-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydroanthracen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58142461
N,N'-dimethyl-N,N'-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]tridecanediamide
CID 177441110
4,4,5,5-tetramethyl-2-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 123477261
4,4,5,5-tetramethyl-2-pyren-2-yl-1,3,2-dioxaborolane
CID 139146026
N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hydroxylamine
CID 59321108
4,4,5,5-tetramethyl-2-[3-(10-phenylboranthren-5-yl)phenyl]-1,3,2-dioxaborolane
CID 156664622
imino-methyl-oxo-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane
CID 170907119
4-[2-(4-methylphenyl)ethenyl]-N-[4-[2-(4-methylphenyl)ethenyl]phenyl]-N-[4-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]phenyl]aniline
CID 72575169

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimidamide?
The IUPAC name of N,N'-diamino-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimidamide (CID 142619558) is N,N'-diamino-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimidamide.
What is the SMILES notation for N,N'-diamino-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimidamide?
The canonical SMILES for N,N'-diamino-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimidamide is CC1(C)OB(c2cccc(N(N)/C=N\N)c2)OC1(C)C.
What is the InChIKey of N,N'-diamino-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimidamide?
The InChIKey is NLNGIFFSDUFTAA-MFOYZWKCSA-N. The full InChI is InChI=1S/C13H21BN4O2/c1-12(2)13(3,4)20-14(19-12)10-6-5-7-11(8-10)18(16)9-17-15/h5-9H,15-16H2,1-4H3/b17-9-.
What are the key properties of N,N'-diamino-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimidamide?
N,N'-diamino-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimidamide has a molecular weight of 276.15 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimidamide is sourced from PubChem (CID 142619558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).