4-[(4-amino-3-methylcyclohexa-2,5-dien-1-ylidene)-(4-amino-3-methylphenyl)methyl]-2-methylaniline

C22H25N3 — CID 20634086

IUPAC4-[(4-amino-3-methylcyclohexa-2,5-dien-1-ylidene)-(4-amino-3-methylphenyl)methyl]-2-methylaniline
SMILESCC1=CC(=C(c2ccc(N)c(C)c2)c2ccc(N)c(C)c2)C=CC1N
InChIInChI=1S/C22H25N3/c1-13-10-16(4-7-19(13)23)22(17-5-8-20(24)14(2)11-17)18-6-9-21(25)15(3)12-18/h4-12,19H,23-25H2,1-3H3
InChIKeyOOSIWXXPHREVPL-UHFFFAOYSA-N
MW331.46 g/mol
LogP4.11
Rot. Bonds2

About 4-[(4-amino-3-methylcyclohexa-2,5-dien-1-ylidene)-(4-amino-3-methylphenyl)methyl]-2-methylaniline

4-[(4-amino-3-methylcyclohexa-2,5-dien-1-ylidene)-(4-amino-3-methylphenyl)methyl]-2-methylaniline (PubChem CID 20634086) has the molecular formula C22H25N3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 4-[(4-amino-3-methylcyclohexa-2,5-dien-1-ylidene)-(4-amino-3-methylphenyl)methyl]-2-methylaniline.

Molecular Properties

Compound Name4-[(4-amino-3-methylcyclohexa-2,5-dien-1-ylidene)-(4-amino-3-methylphenyl)methyl]-2-methylaniline
PubChem CID20634086
Molecular FormulaC22H25N3
Molecular Weight331.46 g/mol
Exact Mass331.20
IUPAC Name4-[(4-amino-3-methylcyclohexa-2,5-dien-1-ylidene)-(4-amino-3-methylphenyl)methyl]-2-methylaniline
SMILESCC1=CC(=C(c2ccc(N)c(C)c2)c2ccc(N)c(C)c2)C=CC1N
InChIInChI=1S/C22H25N3/c1-13-10-16(4-7-19(13)23)22(17-5-8-20(24)14(2)11-17)18-6-9-21(25)15(3)12-18/h4-12,19H,23-25H2,1-3H3
InChIKeyOOSIWXXPHREVPL-UHFFFAOYSA-N
XLogP4.11
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[bis(4-amino-3-methylphenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-yl]azanium
CID 20634085
[(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-aminophenyl)-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline
CID 18939149
4-amino-3-methyl-N-oxobenzamide
CID 89119624
(4-amino-3-methylphenyl)-(5-methylfuran-3-yl)methanone
CID 114823601
2-methyl-4-[(Z)-1-methylsulfanylprop-1-enyl]aniline
CID 143935296
1-(4-amino-3-methylphenyl)prop-2-en-1-one
CID 116553934
(2S)-2-[(4-amino-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61161701
(4-amino-3-methylphenyl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 30076126
1-(4-amino-3-methylphenyl)-2-chloropropan-1-one
CID 118832418
4-amino-3-hydroxybenzoic acid;4-amino-3-methylbenzoic acid
CID 70365810

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-3-methylcyclohexa-2,5-dien-1-ylidene)-(4-amino-3-methylphenyl)methyl]-2-methylaniline?
The IUPAC name of 4-[(4-amino-3-methylcyclohexa-2,5-dien-1-ylidene)-(4-amino-3-methylphenyl)methyl]-2-methylaniline (CID 20634086) is 4-[(4-amino-3-methylcyclohexa-2,5-dien-1-ylidene)-(4-amino-3-methylphenyl)methyl]-2-methylaniline.
What is the SMILES notation for 4-[(4-amino-3-methylcyclohexa-2,5-dien-1-ylidene)-(4-amino-3-methylphenyl)methyl]-2-methylaniline?
The canonical SMILES for 4-[(4-amino-3-methylcyclohexa-2,5-dien-1-ylidene)-(4-amino-3-methylphenyl)methyl]-2-methylaniline is CC1=CC(=C(c2ccc(N)c(C)c2)c2ccc(N)c(C)c2)C=CC1N.
What is the InChIKey of 4-[(4-amino-3-methylcyclohexa-2,5-dien-1-ylidene)-(4-amino-3-methylphenyl)methyl]-2-methylaniline?
The InChIKey is OOSIWXXPHREVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3/c1-13-10-16(4-7-19(13)23)22(17-5-8-20(24)14(2)11-17)18-6-9-21(25)15(3)12-18/h4-12,19H,23-25H2,1-3H3.
What are the key properties of 4-[(4-amino-3-methylcyclohexa-2,5-dien-1-ylidene)-(4-amino-3-methylphenyl)methyl]-2-methylaniline?
4-[(4-amino-3-methylcyclohexa-2,5-dien-1-ylidene)-(4-amino-3-methylphenyl)methyl]-2-methylaniline has a molecular weight of 331.46 g/mol, XLogP of 4.11, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-3-methylcyclohexa-2,5-dien-1-ylidene)-(4-amino-3-methylphenyl)methyl]-2-methylaniline is sourced from PubChem (CID 20634086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).