4-amino-2,3-bis(4-methylphenyl)benzaldehyde

C21H19NO — CID 141187820

IUPAC4-amino-2,3-bis(4-methylphenyl)benzaldehyde
SMILESCc1ccc(-c2c(N)ccc(C=O)c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C21H19NO/c1-14-3-7-16(8-4-14)20-18(13-23)11-12-19(22)21(20)17-9-5-15(2)6-10-17/h3-13H,22H2,1-2H3
InChIKeyFXYHPRBNUGBBHD-UHFFFAOYSA-N
MW301.39 g/mol
LogP5.03
Rot. Bonds3

About 4-amino-2,3-bis(4-methylphenyl)benzaldehyde

4-amino-2,3-bis(4-methylphenyl)benzaldehyde (PubChem CID 141187820) has the molecular formula C21H19NO and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-amino-2,3-bis(4-methylphenyl)benzaldehyde.

Molecular Properties

Compound Name4-amino-2,3-bis(4-methylphenyl)benzaldehyde
PubChem CID141187820
Molecular FormulaC21H19NO
Molecular Weight301.39 g/mol
Exact Mass301.15
IUPAC Name4-amino-2,3-bis(4-methylphenyl)benzaldehyde
SMILESCc1ccc(-c2c(N)ccc(C=O)c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C21H19NO/c1-14-3-7-16(8-4-14)20-18(13-23)11-12-19(22)21(20)17-9-5-15(2)6-10-17/h3-13H,22H2,1-2H3
InChIKeyFXYHPRBNUGBBHD-UHFFFAOYSA-N
XLogP5.03
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.39
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-(3-amino-6-formyl-2-methylphenyl)-3-methylbenzaldehyde
CID 155385012
3-hydroxy-4-methyl-2-(4-methylphenyl)benzaldehyde
CID 59582482
3-hydroxy-2-(4-methylphenyl)benzaldehyde
CID 22125800
4-amino-2,3-bis[3-(aminomethyl)phenyl]benzaldehyde
CID 174714308
6-(4-methylphenyl)-2-oxo-1H-pyridine-3-carbaldehyde
CID 82520973
4-amino-3-methyl-2-(4-methylphenyl)phenol
CID 174668416
4-carbazol-9-yl-2,3-bis(4-methylphenyl)aniline
CID 159198427
6-(4-methylphenyl)benzene-1,2,3,4,5-pentamine
CID 158961059
2-methyl-4-(4-methylphenyl)aniline
CID 23005184
2-hydroxy-3-(4-methylphenyl)benzaldehyde
CID 22507827
N-[4-(4-methylphenyl)phenyl]formamide
CID 87370886
2-iodyl-4-methylbenzaldehyde
CID 172555476

Frequently Asked Questions

What is the IUPAC name of 4-amino-2,3-bis(4-methylphenyl)benzaldehyde?
The IUPAC name of 4-amino-2,3-bis(4-methylphenyl)benzaldehyde (CID 141187820) is 4-amino-2,3-bis(4-methylphenyl)benzaldehyde.
What is the SMILES notation for 4-amino-2,3-bis(4-methylphenyl)benzaldehyde?
The canonical SMILES for 4-amino-2,3-bis(4-methylphenyl)benzaldehyde is Cc1ccc(-c2c(N)ccc(C=O)c2-c2ccc(C)cc2)cc1.
What is the InChIKey of 4-amino-2,3-bis(4-methylphenyl)benzaldehyde?
The InChIKey is FXYHPRBNUGBBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO/c1-14-3-7-16(8-4-14)20-18(13-23)11-12-19(22)21(20)17-9-5-15(2)6-10-17/h3-13H,22H2,1-2H3.
What are the key properties of 4-amino-2,3-bis(4-methylphenyl)benzaldehyde?
4-amino-2,3-bis(4-methylphenyl)benzaldehyde has a molecular weight of 301.39 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,3-bis(4-methylphenyl)benzaldehyde is sourced from PubChem (CID 141187820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).