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

C20H19ClN2 — CID 688214

IUPACN-[(E)-[2-chloro-3-(phenyliminomethyl)cyclohex-2-en-1-ylidene]methyl]aniline
SMILESClC1=C(/C=N/c2ccccc2)CCC/C1=C\Nc1ccccc1
InChIInChI=1S/C20H19ClN2/c21-20-16(14-22-18-10-3-1-4-11-18)8-7-9-17(20)15-23-19-12-5-2-6-13-19/h1-6,10-15,22H,7-9H2/b16-14+,23-15+
InChIKeyOQLQDSZUBLCILN-IECGRNSXSA-N
MW322.84 g/mol
LogP6.06
Rot. Bonds4

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

N-[(E)-[2-chloro-3-(phenyliminomethyl)cyclohex-2-en-1-ylidene]methyl]aniline (PubChem CID 688214) has the molecular formula C20H19ClN2 and a molecular weight of 322.84 g/mol. Its IUPAC name is N-[(E)-[2-chloro-3-(phenyliminomethyl)cyclohex-2-en-1-ylidene]methyl]aniline.

Molecular Properties

Compound NameN-[(E)-[2-chloro-3-(phenyliminomethyl)cyclohex-2-en-1-ylidene]methyl]aniline
PubChem CID688214
Molecular FormulaC20H19ClN2
Molecular Weight322.84 g/mol
Exact Mass322.12
IUPAC NameN-[(E)-[2-chloro-3-(phenyliminomethyl)cyclohex-2-en-1-ylidene]methyl]aniline
SMILESClC1=C(/C=N/c2ccccc2)CCC/C1=C\Nc1ccccc1
InChIInChI=1S/C20H19ClN2/c21-20-16(14-22-18-10-3-1-4-11-18)8-7-9-17(20)15-23-19-12-5-2-6-13-19/h1-6,10-15,22H,7-9H2/b16-14+,23-15+
InChIKeyOQLQDSZUBLCILN-IECGRNSXSA-N
XLogP6.06
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.84
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-chloro-3-(phenyliminomethyl)cyclohex-2-en-1-ylidene]methyl]aniline?
The IUPAC name of N-[(E)-[2-chloro-3-(phenyliminomethyl)cyclohex-2-en-1-ylidene]methyl]aniline (CID 688214) is N-[(E)-[2-chloro-3-(phenyliminomethyl)cyclohex-2-en-1-ylidene]methyl]aniline.
What is the SMILES notation for N-[(E)-[2-chloro-3-(phenyliminomethyl)cyclohex-2-en-1-ylidene]methyl]aniline?
The canonical SMILES for N-[(E)-[2-chloro-3-(phenyliminomethyl)cyclohex-2-en-1-ylidene]methyl]aniline is ClC1=C(/C=N/c2ccccc2)CCC/C1=C\Nc1ccccc1.
What is the InChIKey of N-[(E)-[2-chloro-3-(phenyliminomethyl)cyclohex-2-en-1-ylidene]methyl]aniline?
The InChIKey is OQLQDSZUBLCILN-IECGRNSXSA-N. The full InChI is InChI=1S/C20H19ClN2/c21-20-16(14-22-18-10-3-1-4-11-18)8-7-9-17(20)15-23-19-12-5-2-6-13-19/h1-6,10-15,22H,7-9H2/b16-14+,23-15+.
What are the key properties of N-[(E)-[2-chloro-3-(phenyliminomethyl)cyclohex-2-en-1-ylidene]methyl]aniline?
N-[(E)-[2-chloro-3-(phenyliminomethyl)cyclohex-2-en-1-ylidene]methyl]aniline has a molecular weight of 322.84 g/mol, XLogP of 6.06, 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-3-(phenyliminomethyl)cyclohex-2-en-1-ylidene]methyl]aniline is sourced from PubChem (CID 688214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).