4-[(4-aminophenyl)-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline

C21H21N3 — CID 18939149

IUPAC4-[(4-aminophenyl)-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline
SMILESCN=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)c(C)c2)C=C1
InChIInChI=1S/C21H21N3/c1-14-13-17(7-12-20(14)23)21(15-3-8-18(22)9-4-15)16-5-10-19(24-2)11-6-16/h3-13H,22-23H2,1-2H3/b21-16-,24-19+
InChIKeyLOGXIWCQIOZYNV-UOXMMRTKSA-N
MW315.42 g/mol
LogP4.16
Rot. Bonds2

About 4-[(4-aminophenyl)-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline

4-[(4-aminophenyl)-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline (PubChem CID 18939149) has the molecular formula C21H21N3 and a molecular weight of 315.42 g/mol. Its IUPAC name is 4-[(4-aminophenyl)-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline.

Molecular Properties

Compound Name4-[(4-aminophenyl)-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline
PubChem CID18939149
Molecular FormulaC21H21N3
Molecular Weight315.42 g/mol
Exact Mass315.17
IUPAC Name4-[(4-aminophenyl)-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline
SMILESCN=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)c(C)c2)C=C1
InChIInChI=1S/C21H21N3/c1-14-13-17(7-12-20(14)23)21(15-3-8-18(22)9-4-15)16-5-10-19(24-2)11-6-16/h3-13H,22-23H2,1-2H3/b21-16-,24-19+
InChIKeyLOGXIWCQIOZYNV-UOXMMRTKSA-N
XLogP4.16
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 54.16
H-Bond Donors ≤ 52
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

4-[(4-methyliminocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]aniline
CID 70648511
4-[[4-(methylamino)phenyl]-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline
CID 101427600
[(4Z)-4-[(4-amino-3-methylphenyl)-(4-aminophenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]azanium
CID 6426936
4-[(4-amino-3-methylphenyl)-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline;hydrochloride
CID 14454445
4-[(4-amino-3-methylcyclohexa-2,5-dien-1-ylidene)-(4-amino-3-methylphenyl)methyl]-2-methylaniline
CID 20634086
bis([4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium);4-[[4-(dimethylamino)phenyl]-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N,N-dimethylaniline
CID 90660777
[4-[bis(4-amino-3-methylphenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-yl]azanium
CID 20634085
4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline;hydrochloride
CID 21118148
4-aminophenol;2-methylbenzene-1,4-diamine
CID 160894868
2-methylbenzene-1,4-diamine;sulfane
CID 174900310
4-amino-3-methyl-N-oxobenzamide
CID 89119624
[4-[(4-aminophenyl)-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium
CID 91376355

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminophenyl)-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline?
The IUPAC name of 4-[(4-aminophenyl)-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline (CID 18939149) is 4-[(4-aminophenyl)-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline.
What is the SMILES notation for 4-[(4-aminophenyl)-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline?
The canonical SMILES for 4-[(4-aminophenyl)-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline is CN=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)c(C)c2)C=C1.
What is the InChIKey of 4-[(4-aminophenyl)-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline?
The InChIKey is LOGXIWCQIOZYNV-UOXMMRTKSA-N. The full InChI is InChI=1S/C21H21N3/c1-14-13-17(7-12-20(14)23)21(15-3-8-18(22)9-4-15)16-5-10-19(24-2)11-6-16/h3-13H,22-23H2,1-2H3/b21-16-,24-19+.
What are the key properties of 4-[(4-aminophenyl)-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline?
4-[(4-aminophenyl)-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline has a molecular weight of 315.42 g/mol, XLogP of 4.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminophenyl)-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline is sourced from PubChem (CID 18939149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).