2-propanimidoyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C15H23BN2O2 — CID 143103053

IUPAC2-propanimidoyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILES[H]/N=C(\CC)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1N
InChIInChI=1S/C15H23BN2O2/c1-6-12(17)11-9-10(7-8-13(11)18)16-19-14(2,3)15(4,5)20-16/h7-9,17H,6,18H2,1-5H3/b17-12+
InChIKeyDYDPIVPEKSCZOL-SFQUDFHCSA-N
MW274.17 g/mol
LogP2.35
Rot. Bonds3

About 2-propanimidoyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

2-propanimidoyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 143103053) has the molecular formula C15H23BN2O2 and a molecular weight of 274.17 g/mol. Its IUPAC name is 2-propanimidoyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name2-propanimidoyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID143103053
Molecular FormulaC15H23BN2O2
Molecular Weight274.17 g/mol
Exact Mass274.19
IUPAC Name2-propanimidoyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILES[H]/N=C(\CC)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1N
InChIInChI=1S/C15H23BN2O2/c1-6-12(17)11-9-10(7-8-13(11)18)16-19-14(2,3)15(4,5)20-16/h7-9,17H,6,18H2,1-5H3/b17-12+
InChIKeyDYDPIVPEKSCZOL-SFQUDFHCSA-N
XLogP2.35
TPSA68.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.17
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-imino-N-methylacetamide
CID 156720399
4-methyl-2-propanimidoylaniline;molecular hydrogen
CID 176988510
2-iodo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 148593131
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide
CID 75486799
ethyl 2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 135393521
2-ethenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 145214559
1-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-methylpropan-2-ol
CID 171734939
butane;(1Z)-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]buta-1,3-dien-1-amine
CID 145349047
tert-butyl 2-[2-(2-oxopropanimidoyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetate
CID 163722524
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)aniline;hydrochloride
CID 146049158
N-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide
CID 171921407
methyl 2-amino-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
CID 11428145

Frequently Asked Questions

What is the IUPAC name of 2-propanimidoyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 2-propanimidoyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 143103053) is 2-propanimidoyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 2-propanimidoyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 2-propanimidoyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is [H]/N=C(\CC)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1N.
What is the InChIKey of 2-propanimidoyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is DYDPIVPEKSCZOL-SFQUDFHCSA-N. The full InChI is InChI=1S/C15H23BN2O2/c1-6-12(17)11-9-10(7-8-13(11)18)16-19-14(2,3)15(4,5)20-16/h7-9,17H,6,18H2,1-5H3/b17-12+.
What are the key properties of 2-propanimidoyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
2-propanimidoyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 274.17 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propanimidoyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 143103053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).