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

C22H22N2 — CID 23845295

IUPAC4-[(4-iminocyclohexa-2,5-dien-1-ylidene)-(4-propylphenyl)methyl]aniline
SMILES[H]N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(CCC)cc2)C=C1
InChIInChI=1S/C22H22N2/c1-2-3-16-4-6-17(7-5-16)22(18-8-12-20(23)13-9-18)19-10-14-21(24)15-11-19/h4-15,23H,2-3,24H2,1H3/b22-18-,23-20+
InChIKeyFHUVDWFXNLYPJH-ZOQFAHOPSA-N
MW314.43 g/mol
LogP5.17
Rot. Bonds4

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

4-[(4-iminocyclohexa-2,5-dien-1-ylidene)-(4-propylphenyl)methyl]aniline (PubChem CID 23845295) has the molecular formula C22H22N2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 4-[(4-iminocyclohexa-2,5-dien-1-ylidene)-(4-propylphenyl)methyl]aniline.

Molecular Properties

Compound Name4-[(4-iminocyclohexa-2,5-dien-1-ylidene)-(4-propylphenyl)methyl]aniline
PubChem CID23845295
Molecular FormulaC22H22N2
Molecular Weight314.43 g/mol
Exact Mass314.18
IUPAC Name4-[(4-iminocyclohexa-2,5-dien-1-ylidene)-(4-propylphenyl)methyl]aniline
SMILES[H]N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(CCC)cc2)C=C1
InChIInChI=1S/C22H22N2/c1-2-3-16-4-6-17(7-5-16)22(18-8-12-20(23)13-9-18)19-10-14-21(24)15-11-19/h4-15,23H,2-3,24H2,1H3/b22-18-,23-20+
InChIKeyFHUVDWFXNLYPJH-ZOQFAHOPSA-N
XLogP5.17
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.43
LogP ≤ 55.17
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'}

Analyze 4-[(4-iminocyclohexa-2,5-dien-1-ylidene)-(4-propylphenyl)methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(4-aminophenyl)ethyl]-4-propylbenzamide
CID 119549241
4-amino-N-methyl-N-(4-propylphenyl)benzamide
CID 115160987
N-[4-(4-aminophenyl)phenyl]-4-propyl-N-(4-propylphenyl)aniline
CID 67658783
4-[(E)-2-(4-propylphenyl)ethenyl]aniline
CID 143367381
4-tert-butyl-1,2-dimethylbenzene;ethane;4-propylaniline
CID 144536858
2-methyl-1-(4-propylphenyl)prop-1-en-1-amine
CID 170745986
4-[3-(4-propylphenoxy)propoxy]aniline
CID 62548380
(Z)-N-methoxy-1-(4-propylphenyl)ethanimine
CID 90777265
(E)-1-(4-aminophenyl)-7-(4-propylphenyl)hept-2-en-1-one
CID 142946353
tert-butyl carbamate;4-propylaniline
CID 174513475
4-dodecylaniline;nonadecane
CID 155059812
4-hexadecylaniline
CID 571906

Frequently Asked Questions

What is the IUPAC name of 4-[(4-iminocyclohexa-2,5-dien-1-ylidene)-(4-propylphenyl)methyl]aniline?
The IUPAC name of 4-[(4-iminocyclohexa-2,5-dien-1-ylidene)-(4-propylphenyl)methyl]aniline (CID 23845295) is 4-[(4-iminocyclohexa-2,5-dien-1-ylidene)-(4-propylphenyl)methyl]aniline.
What is the SMILES notation for 4-[(4-iminocyclohexa-2,5-dien-1-ylidene)-(4-propylphenyl)methyl]aniline?
The canonical SMILES for 4-[(4-iminocyclohexa-2,5-dien-1-ylidene)-(4-propylphenyl)methyl]aniline is [H]N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(CCC)cc2)C=C1.
What is the InChIKey of 4-[(4-iminocyclohexa-2,5-dien-1-ylidene)-(4-propylphenyl)methyl]aniline?
The InChIKey is FHUVDWFXNLYPJH-ZOQFAHOPSA-N. The full InChI is InChI=1S/C22H22N2/c1-2-3-16-4-6-17(7-5-16)22(18-8-12-20(23)13-9-18)19-10-14-21(24)15-11-19/h4-15,23H,2-3,24H2,1H3/b22-18-,23-20+.
What are the key properties of 4-[(4-iminocyclohexa-2,5-dien-1-ylidene)-(4-propylphenyl)methyl]aniline?
4-[(4-iminocyclohexa-2,5-dien-1-ylidene)-(4-propylphenyl)methyl]aniline has a molecular weight of 314.43 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-iminocyclohexa-2,5-dien-1-ylidene)-(4-propylphenyl)methyl]aniline is sourced from PubChem (CID 23845295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).