4-[(3-chlorophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline

C19H15ClN2 — CID 23816707

IUPAC4-[(3-chlorophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline
SMILES[H]N=C1C=CC(=C(c2ccc(N)cc2)c2cccc(Cl)c2)C=C1
InChIInChI=1S/C19H15ClN2/c20-16-3-1-2-15(12-16)19(13-4-8-17(21)9-5-13)14-6-10-18(22)11-7-14/h1-12,21H,22H2/b19-13-,21-17-
InChIKeyCEPFJEIZQSEIKO-VKJGLAKBSA-N
MW306.80 g/mol
LogP4.87
Rot. Bonds2

About 4-[(3-chlorophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline

4-[(3-chlorophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline (PubChem CID 23816707) has the molecular formula C19H15ClN2 and a molecular weight of 306.80 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline.

Molecular Properties

Compound Name4-[(3-chlorophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline
PubChem CID23816707
Molecular FormulaC19H15ClN2
Molecular Weight306.80 g/mol
Exact Mass306.09
IUPAC Name4-[(3-chlorophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline
SMILES[H]N=C1C=CC(=C(c2ccc(N)cc2)c2cccc(Cl)c2)C=C1
InChIInChI=1S/C19H15ClN2/c20-16-3-1-2-15(12-16)19(13-4-8-17(21)9-5-13)14-6-10-18(22)11-7-14/h1-12,21H,22H2/b19-13-,21-17-
InChIKeyCEPFJEIZQSEIKO-VKJGLAKBSA-N
XLogP4.87
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.80
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline?
The IUPAC name of 4-[(3-chlorophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline (CID 23816707) is 4-[(3-chlorophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline.
What is the SMILES notation for 4-[(3-chlorophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline?
The canonical SMILES for 4-[(3-chlorophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline is [H]N=C1C=CC(=C(c2ccc(N)cc2)c2cccc(Cl)c2)C=C1.
What is the InChIKey of 4-[(3-chlorophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline?
The InChIKey is CEPFJEIZQSEIKO-VKJGLAKBSA-N. The full InChI is InChI=1S/C19H15ClN2/c20-16-3-1-2-15(12-16)19(13-4-8-17(21)9-5-13)14-6-10-18(22)11-7-14/h1-12,21H,22H2/b19-13-,21-17-.
What are the key properties of 4-[(3-chlorophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline?
4-[(3-chlorophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline has a molecular weight of 306.80 g/mol, XLogP of 4.87, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline is sourced from PubChem (CID 23816707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).