N'-[(Z)-1-aminoethylideneamino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide

C15H23BN4O2 — CID 163253059

IUPACN'-[(Z)-1-aminoethylideneamino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide
SMILESC/C(N)=N/N=C(\N)c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C15H23BN4O2/c1-10(17)19-20-13(18)11-7-6-8-12(9-11)16-21-14(2,3)15(4,5)22-16/h6-9H,1-5H3,(H2,17,19)(H2,18,20)
InChIKeySRMPHXMSGKIJEO-UHFFFAOYSA-N
MW302.19 g/mol
LogP0.98
Rot. Bonds3

About N'-[(Z)-1-aminoethylideneamino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide

N'-[(Z)-1-aminoethylideneamino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide (PubChem CID 163253059) has the molecular formula C15H23BN4O2 and a molecular weight of 302.19 g/mol. Its IUPAC name is N'-[(Z)-1-aminoethylideneamino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-[(Z)-1-aminoethylideneamino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide
PubChem CID163253059
Molecular FormulaC15H23BN4O2
Molecular Weight302.19 g/mol
Exact Mass302.19
IUPAC NameN'-[(Z)-1-aminoethylideneamino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide
SMILESC/C(N)=N/N=C(\N)c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C15H23BN4O2/c1-10(17)19-20-13(18)11-7-6-8-12(9-11)16-21-14(2,3)15(4,5)22-16/h6-9H,1-5H3,(H2,17,19)(H2,18,20)
InChIKeySRMPHXMSGKIJEO-UHFFFAOYSA-N
XLogP0.98
TPSA95.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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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Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-1-aminoethylideneamino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide?
The IUPAC name of N'-[(Z)-1-aminoethylideneamino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide (CID 163253059) is N'-[(Z)-1-aminoethylideneamino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide.
What is the SMILES notation for N'-[(Z)-1-aminoethylideneamino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide?
The canonical SMILES for N'-[(Z)-1-aminoethylideneamino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide is C/C(N)=N/N=C(\N)c1cccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of N'-[(Z)-1-aminoethylideneamino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide?
The InChIKey is SRMPHXMSGKIJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BN4O2/c1-10(17)19-20-13(18)11-7-6-8-12(9-11)16-21-14(2,3)15(4,5)22-16/h6-9H,1-5H3,(H2,17,19)(H2,18,20).
What are the key properties of N'-[(Z)-1-aminoethylideneamino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide?
N'-[(Z)-1-aminoethylideneamino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide has a molecular weight of 302.19 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-1-aminoethylideneamino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide is sourced from PubChem (CID 163253059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).