N-[(E)-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]aniline

C15H21BN2O2 — CID 135076461

IUPACN-[(E)-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]aniline
SMILESCC1(C)OB(/C=C/C=N/Nc2ccccc2)OC1(C)C
InChIInChI=1S/C15H21BN2O2/c1-14(2)15(3,4)20-16(19-14)11-8-12-17-18-13-9-6-5-7-10-13/h5-12,18H,1-4H3/b11-8+,17-12+
InChIKeyCEODOGRAWPDPNF-OENGIGCFSA-N
MW272.16 g/mol
LogP3.27
Rot. Bonds4

About N-[(E)-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]aniline

N-[(E)-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]aniline (PubChem CID 135076461) has the molecular formula C15H21BN2O2 and a molecular weight of 272.16 g/mol. Its IUPAC name is N-[(E)-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]aniline.

Molecular Properties

Compound NameN-[(E)-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]aniline
PubChem CID135076461
Molecular FormulaC15H21BN2O2
Molecular Weight272.16 g/mol
Exact Mass272.17
IUPAC NameN-[(E)-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]aniline
SMILESCC1(C)OB(/C=C/C=N/Nc2ccccc2)OC1(C)C
InChIInChI=1S/C15H21BN2O2/c1-14(2)15(3,4)20-16(19-14)11-8-12-17-18-13-9-6-5-7-10-13/h5-12,18H,1-4H3/b11-8+,17-12+
InChIKeyCEODOGRAWPDPNF-OENGIGCFSA-N
XLogP3.27
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.16
LogP ≤ 53.27
H-Bond Donors ≤ 51
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4,4,5,5-tetramethyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-1,3,2-dioxaborolane
CID 100969380
N-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]aniline
CID 135053485
4,4,5,5-tetramethyl-2-[(1E,3E)-6-phenylhexa-1,3-dienyl]-1,3,2-dioxaborolane
CID 12023376
4,4,5,5-tetramethyl-2-[(1E,3E,5E)-5-methyl-6-phenylhexa-1,3,5-trienyl]-1,3,2-dioxaborolane
CID 177432813
N-[2-(phenylhydrazinylidene)ethylidene]hydroxylamine
CID 137223545
4,4,5,5-tetramethyl-N-phenyl-1,3,2-dioxaborolan-2-amine
CID 57446162
trimethyl-[(1E,3E,5E)-1-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-1,3,5-trien-2-yl]silane
CID 150068871
N-[(E)-[(5Z)-5-(phenylhydrazinylidene)pentylidene]amino]aniline
CID 92534205
4,4,5,5-tetramethyl-2-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]-1,3,2-dioxaborolane
CID 139240145
(Z)-N-benzyl-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 102294588
N-benzyl-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 68749187
N-[(E)-2-aminoethylideneamino]aniline
CID 58684033

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]aniline?
The IUPAC name of N-[(E)-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]aniline (CID 135076461) is N-[(E)-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]aniline.
What is the SMILES notation for N-[(E)-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]aniline?
The canonical SMILES for N-[(E)-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]aniline is CC1(C)OB(/C=C/C=N/Nc2ccccc2)OC1(C)C.
What is the InChIKey of N-[(E)-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]aniline?
The InChIKey is CEODOGRAWPDPNF-OENGIGCFSA-N. The full InChI is InChI=1S/C15H21BN2O2/c1-14(2)15(3,4)20-16(19-14)11-8-12-17-18-13-9-6-5-7-10-13/h5-12,18H,1-4H3/b11-8+,17-12+.
What are the key properties of N-[(E)-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]aniline?
N-[(E)-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]aniline has a molecular weight of 272.16 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]aniline is sourced from PubChem (CID 135076461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).