4-[(4-aminophenyl)-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline

C20H19N3 — CID 12448

IUPAC4-[(4-aminophenyl)-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline
SMILES[H]/N=C1\C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1C
InChIInChI=1S/C20H19N3/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15/h2-12,23H,21-22H2,1H3/b23-19+
InChIKeyYDCMWLQSPFTWCS-FCDQGJHFSA-N
MW301.39 g/mol
LogP4.19
Rot. Bonds2

About 4-[(4-aminophenyl)-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline

4-[(4-aminophenyl)-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline (PubChem CID 12448) has the molecular formula C20H19N3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-[(4-aminophenyl)-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline.

Molecular Properties

Compound Name4-[(4-aminophenyl)-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline
PubChem CID12448
Molecular FormulaC20H19N3
Molecular Weight301.39 g/mol
Exact Mass301.16
IUPAC Name4-[(4-aminophenyl)-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline
SMILES[H]/N=C1\C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1C
InChIInChI=1S/C20H19N3/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15/h2-12,23H,21-22H2,1H3/b23-19+
InChIKeyYDCMWLQSPFTWCS-FCDQGJHFSA-N
XLogP4.19
TPSA75.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Crystal Violet
CID 11057
4,4-Diaminodiphenylmethane
CID 7577
o-Tolidine
CID 8413
Benzidine
CID 7111
Malachite Green
CID 11294
4-Aminobiphenyl
CID 7102
Solvent Yellow 34
CID 10298
Pararosaniline Hydrochloride
CID 11292
Gentian violet cation
CID 3468
4,4'-Diamino-3,3'-dimethyldiphenylmethane
CID 13283
C.I. Basic Yellow 2
CID 17170
4,4'-Methylenedianiline dihydrochloride
CID 26108

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminophenyl)-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline?
The IUPAC name of 4-[(4-aminophenyl)-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline (CID 12448) is 4-[(4-aminophenyl)-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline.
What is the SMILES notation for 4-[(4-aminophenyl)-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline?
The canonical SMILES for 4-[(4-aminophenyl)-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline is [H]/N=C1\C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1C.
What is the InChIKey of 4-[(4-aminophenyl)-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline?
The InChIKey is YDCMWLQSPFTWCS-FCDQGJHFSA-N. The full InChI is InChI=1S/C20H19N3/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15/h2-12,23H,21-22H2,1H3/b23-19+.
What are the key properties of 4-[(4-aminophenyl)-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline?
4-[(4-aminophenyl)-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline has a molecular weight of 301.39 g/mol, XLogP of 4.19, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminophenyl)-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline is sourced from PubChem (CID 12448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).