3-methyl-N-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl]aniline

C23H23NO4 — CID 53328328

IUPAC3-methyl-N-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl]aniline
SMILESCc1ccc(C2OOC(c3ccc(CNc4cccc(C)c4)cc3)OO2)cc1
InChIInChI=1S/C23H23NO4/c1-16-6-10-19(11-7-16)22-25-27-23(28-26-22)20-12-8-18(9-13-20)15-24-21-5-3-4-17(2)14-21/h3-14,22-24H,15H2,1-2H3
InChIKeyCXXBYWXVEFCRND-UHFFFAOYSA-N
MW377.44 g/mol
LogP5.52
Rot. Bonds5

About 3-methyl-N-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl]aniline

3-methyl-N-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl]aniline (PubChem CID 53328328) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is 3-methyl-N-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl]aniline.

Molecular Properties

Compound Name3-methyl-N-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl]aniline
PubChem CID53328328
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Name3-methyl-N-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl]aniline
SMILESCc1ccc(C2OOC(c3ccc(CNc4cccc(C)c4)cc3)OO2)cc1
InChIInChI=1S/C23H23NO4/c1-16-6-10-19(11-7-16)22-25-27-23(28-26-22)20-12-8-18(9-13-20)15-24-21-5-3-4-17(2)14-21/h3-14,22-24H,15H2,1-2H3
InChIKeyCXXBYWXVEFCRND-UHFFFAOYSA-N
XLogP5.52
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.44
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl]aniline
CID 53328518
3-methyl-N-[(4-trimethylsilylphenyl)methyl]aniline
CID 103437428
N-[(4-chlorophenyl)methyl]-3-methylaniline
CID 15533172
3-methyl-N-[(4-propylphenyl)methyl]aniline
CID 94687555
4-[(3-methylanilino)methyl]benzamide
CID 28564307
N-hydroxy-4-[(3-methylanilino)methyl]benzamide
CID 170564878
4-methyl-N-[[4-[(4-methylanilino)methyl]phenyl]methyl]aniline
CID 3313778
2,6-dibromo-4-[(3-methylanilino)methyl]phenol
CID 103619387
3-bromo-4-methyl-N-[(4-methylphenyl)methyl]aniline
CID 39395065
3-methyl-N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 66399139
N-[3-[(4-methylphenyl)methylamino]phenyl]propanamide
CID 28661898
N-[(4-methylphenyl)methyl]-3-(1-methyltetrazol-5-yl)aniline
CID 43687122

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl]aniline?
The IUPAC name of 3-methyl-N-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl]aniline (CID 53328328) is 3-methyl-N-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl]aniline.
What is the SMILES notation for 3-methyl-N-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl]aniline?
The canonical SMILES for 3-methyl-N-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl]aniline is Cc1ccc(C2OOC(c3ccc(CNc4cccc(C)c4)cc3)OO2)cc1.
What is the InChIKey of 3-methyl-N-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl]aniline?
The InChIKey is CXXBYWXVEFCRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4/c1-16-6-10-19(11-7-16)22-25-27-23(28-26-22)20-12-8-18(9-13-20)15-24-21-5-3-4-17(2)14-21/h3-14,22-24H,15H2,1-2H3.
What are the key properties of 3-methyl-N-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl]aniline?
3-methyl-N-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl]aniline has a molecular weight of 377.44 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl]aniline is sourced from PubChem (CID 53328328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).