N-[(E)-[2-chloro-4,4,6,6-tetramethyl-3-(phenyliminomethyl)cyclohex-2-en-1-ylidene]methyl]aniline

C24H27ClN2 — CID 170898686

IUPACN-[(E)-[2-chloro-4,4,6,6-tetramethyl-3-(phenyliminomethyl)cyclohex-2-en-1-ylidene]methyl]aniline
SMILESCC1(C)CC(C)(C)/C(=C\Nc2ccccc2)C(Cl)=C1/C=N/c1ccccc1
InChIInChI=1S/C24H27ClN2/c1-23(2)17-24(3,4)21(16-27-19-13-9-6-10-14-19)22(25)20(23)15-26-18-11-7-5-8-12-18/h5-16,26H,17H2,1-4H3/b20-15-,27-16+
InChIKeyYTONJHSSKOFTEM-ODYQEZDNSA-N
MW378.95 g/mol
LogP7.33
Rot. Bonds4

About N-[(E)-[2-chloro-4,4,6,6-tetramethyl-3-(phenyliminomethyl)cyclohex-2-en-1-ylidene]methyl]aniline

N-[(E)-[2-chloro-4,4,6,6-tetramethyl-3-(phenyliminomethyl)cyclohex-2-en-1-ylidene]methyl]aniline (PubChem CID 170898686) has the molecular formula C24H27ClN2 and a molecular weight of 378.95 g/mol. Its IUPAC name is N-[(E)-[2-chloro-4,4,6,6-tetramethyl-3-(phenyliminomethyl)cyclohex-2-en-1-ylidene]methyl]aniline.

Molecular Properties

Compound NameN-[(E)-[2-chloro-4,4,6,6-tetramethyl-3-(phenyliminomethyl)cyclohex-2-en-1-ylidene]methyl]aniline
PubChem CID170898686
Molecular FormulaC24H27ClN2
Molecular Weight378.95 g/mol
Exact Mass378.19
IUPAC NameN-[(E)-[2-chloro-4,4,6,6-tetramethyl-3-(phenyliminomethyl)cyclohex-2-en-1-ylidene]methyl]aniline
SMILESCC1(C)CC(C)(C)/C(=C\Nc2ccccc2)C(Cl)=C1/C=N/c1ccccc1
InChIInChI=1S/C24H27ClN2/c1-23(2)17-24(3,4)21(16-27-19-13-9-6-10-14-19)22(25)20(23)15-26-18-11-7-5-8-12-18/h5-16,26H,17H2,1-4H3/b20-15-,27-16+
InChIKeyYTONJHSSKOFTEM-ODYQEZDNSA-N
XLogP7.33
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.95
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzenamine, N-(5-(phenylamino)-2,4-pentadien-1-ylidene)-, hydrochloride (1:1)
CID 5702667
Benzenamine, N-[[2-chloro-3-[(phenylamino)methylene]-1-cyclopenten-1-yl]methylene]-, hydrochloride (1:1)
CID 6454739
N-(5-(phenylamino)penta-2,5-dienylidene)aniline monohydrochloride
CID 73902
hydron;N-[(1E,3E)-5-phenyliminopenta-1,3-dienyl]aniline;chloride
CID 74764423
N-((2-Chloro-3-((phenylimino)methyl)cyclohex-2-en-1-ylidene)methyl)aniline hydrochloride
CID 12464452
[(E)-3-anilino-2-methylprop-2-enylidene]-phenylazanium
CID 6391355
Cyclohexene, 3-phenylaminomethylene-1-phenyliminomethyl-
CID 5366996
Cyclohexene, 2-chloro-1,3-bis(phenyliminomethyl)-
CID 688214
N-(2-chloro-3-phenyliminoprop-1-ene-1-yl)aniline monohydrochloride
CID 92043504
4-Methyl-N-[(1E,3E,5E)-5-[(4-methylphenyl)imino]penta-1,3-dien-1-YL]aniline
CID 15047319
p-Trimethylammoniumbenzylidene-p'-methylaniline chloride
CID 171384178
N-(5-anilino-penta-2,4-dien-1-ylidene)anilinium chloride
CID 6093633

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-chloro-4,4,6,6-tetramethyl-3-(phenyliminomethyl)cyclohex-2-en-1-ylidene]methyl]aniline?
The IUPAC name of N-[(E)-[2-chloro-4,4,6,6-tetramethyl-3-(phenyliminomethyl)cyclohex-2-en-1-ylidene]methyl]aniline (CID 170898686) is N-[(E)-[2-chloro-4,4,6,6-tetramethyl-3-(phenyliminomethyl)cyclohex-2-en-1-ylidene]methyl]aniline.
What is the SMILES notation for N-[(E)-[2-chloro-4,4,6,6-tetramethyl-3-(phenyliminomethyl)cyclohex-2-en-1-ylidene]methyl]aniline?
The canonical SMILES for N-[(E)-[2-chloro-4,4,6,6-tetramethyl-3-(phenyliminomethyl)cyclohex-2-en-1-ylidene]methyl]aniline is CC1(C)CC(C)(C)/C(=C\Nc2ccccc2)C(Cl)=C1/C=N/c1ccccc1.
What is the InChIKey of N-[(E)-[2-chloro-4,4,6,6-tetramethyl-3-(phenyliminomethyl)cyclohex-2-en-1-ylidene]methyl]aniline?
The InChIKey is YTONJHSSKOFTEM-ODYQEZDNSA-N. The full InChI is InChI=1S/C24H27ClN2/c1-23(2)17-24(3,4)21(16-27-19-13-9-6-10-14-19)22(25)20(23)15-26-18-11-7-5-8-12-18/h5-16,26H,17H2,1-4H3/b20-15-,27-16+.
What are the key properties of N-[(E)-[2-chloro-4,4,6,6-tetramethyl-3-(phenyliminomethyl)cyclohex-2-en-1-ylidene]methyl]aniline?
N-[(E)-[2-chloro-4,4,6,6-tetramethyl-3-(phenyliminomethyl)cyclohex-2-en-1-ylidene]methyl]aniline has a molecular weight of 378.95 g/mol, XLogP of 7.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-chloro-4,4,6,6-tetramethyl-3-(phenyliminomethyl)cyclohex-2-en-1-ylidene]methyl]aniline is sourced from PubChem (CID 170898686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).