4-[[4-(methylamino)phenyl]-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline

C21H21N3 — CID 101427600

IUPAC4-[[4-(methylamino)phenyl]-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline
SMILESCN=C1C=CC(=C(c2ccc(N)cc2)c2ccc(NC)cc2)C=C1
InChIInChI=1S/C21H21N3/c1-23-19-11-5-16(6-12-19)21(15-3-9-18(22)10-4-15)17-7-13-20(24-2)14-8-17/h3-14,23H,22H2,1-2H3/b21-17-,24-20+
InChIKeyCNKFWWMWHWBHBX-RABDINPKSA-N
MW315.42 g/mol
LogP4.31
Rot. Bonds3

About 4-[[4-(methylamino)phenyl]-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline

4-[[4-(methylamino)phenyl]-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline (PubChem CID 101427600) has the molecular formula C21H21N3 and a molecular weight of 315.42 g/mol. Its IUPAC name is 4-[[4-(methylamino)phenyl]-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline.

Molecular Properties

Compound Name4-[[4-(methylamino)phenyl]-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline
PubChem CID101427600
Molecular FormulaC21H21N3
Molecular Weight315.42 g/mol
Exact Mass315.17
IUPAC Name4-[[4-(methylamino)phenyl]-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline
SMILESCN=C1C=CC(=C(c2ccc(N)cc2)c2ccc(NC)cc2)C=C1
InChIInChI=1S/C21H21N3/c1-23-19-11-5-16(6-12-19)21(15-3-9-18(22)10-4-15)17-7-13-20(24-2)14-8-17/h3-14,23H,22H2,1-2H3/b21-17-,24-20+
InChIKeyCNKFWWMWHWBHBX-RABDINPKSA-N
XLogP4.31
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 54.31
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-aminophenyl)-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline
CID 18939149
4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline;hydrochloride
CID 21118148
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-[(4-aminophenyl)-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium
CID 91376355
N-propyl-4-[[4-(propylamino)phenyl]-(4-propyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline
CID 59057682
[4-[(4-aminophenyl)-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
CID 14345208
4-[4-(methylamino)phenyl]sulfonylaniline
CID 504062
2-[[4-[bis(4-aminophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulfonic acid
CID 21118850
N-methyl-4-[2-methyl-1-[4-(methylamino)phenyl]prop-1-enyl]aniline
CID 21400968
[(4Z)-4-[(4-amino-3-methylphenyl)-(4-aminophenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]azanium
CID 6426936
4-[(4-iminocyclohexa-2,5-dien-1-ylidene)-(4-propylphenyl)methyl]aniline
CID 23845295

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(methylamino)phenyl]-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline?
The IUPAC name of 4-[[4-(methylamino)phenyl]-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline (CID 101427600) is 4-[[4-(methylamino)phenyl]-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline.
What is the SMILES notation for 4-[[4-(methylamino)phenyl]-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline?
The canonical SMILES for 4-[[4-(methylamino)phenyl]-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline is CN=C1C=CC(=C(c2ccc(N)cc2)c2ccc(NC)cc2)C=C1.
What is the InChIKey of 4-[[4-(methylamino)phenyl]-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline?
The InChIKey is CNKFWWMWHWBHBX-RABDINPKSA-N. The full InChI is InChI=1S/C21H21N3/c1-23-19-11-5-16(6-12-19)21(15-3-9-18(22)10-4-15)17-7-13-20(24-2)14-8-17/h3-14,23H,22H2,1-2H3/b21-17-,24-20+.
What are the key properties of 4-[[4-(methylamino)phenyl]-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline?
4-[[4-(methylamino)phenyl]-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline has a molecular weight of 315.42 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(methylamino)phenyl]-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline is sourced from PubChem (CID 101427600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).