4-(4-amino-2-methylphenyl)-3-methylaniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline

C41H36F6N4O2 — CID 158953652

IUPAC4-(4-amino-2-methylphenyl)-3-methylaniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline
SMILESCc1cc(N)ccc1-c1ccc(N)cc1C.Nc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H20F6N2O2.C14H16N2/c28-26(29,30)25(27(31,32)33,17-1-9-21(10-2-17)36-23-13-5-19(34)6-14-23)18-3-11-22(12-4-18)37-24-15-7-20(35)8-16-24;1-9-7-11(15)3-5-13(9)14-6-4-12(16)8-10(14)2/h1-16H,34-35H2;3-8H,15-16H2,1-2H3
InChIKeyJLSVJDWREIKBOX-UHFFFAOYSA-N
MW730.75 g/mol
LogP10.98
Rot. Bonds7

About 4-(4-amino-2-methylphenyl)-3-methylaniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline

4-(4-amino-2-methylphenyl)-3-methylaniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline (PubChem CID 158953652) has the molecular formula C41H36F6N4O2 and a molecular weight of 730.75 g/mol. Its IUPAC name is 4-(4-amino-2-methylphenyl)-3-methylaniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline.

Molecular Properties

Compound Name4-(4-amino-2-methylphenyl)-3-methylaniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline
PubChem CID158953652
Molecular FormulaC41H36F6N4O2
Molecular Weight730.75 g/mol
Exact Mass730.27
IUPAC Name4-(4-amino-2-methylphenyl)-3-methylaniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline
SMILESCc1cc(N)ccc1-c1ccc(N)cc1C.Nc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H20F6N2O2.C14H16N2/c28-26(29,30)25(27(31,32)33,17-1-9-21(10-2-17)36-23-13-5-19(34)6-14-23)18-3-11-22(12-4-18)37-24-15-7-20(35)8-16-24;1-9-7-11(15)3-5-13(9)14-6-4-12(16)8-10(14)2/h1-16H,34-35H2;3-8H,15-16H2,1-2H3
InChIKeyJLSVJDWREIKBOX-UHFFFAOYSA-N
XLogP10.98
TPSA122.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.75
LogP ≤ 510.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-(4-amino-2-methylphenyl)-3-methylaniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-methylphenyl)-3-methylaniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline?
The IUPAC name of 4-(4-amino-2-methylphenyl)-3-methylaniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline (CID 158953652) is 4-(4-amino-2-methylphenyl)-3-methylaniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline.
What is the SMILES notation for 4-(4-amino-2-methylphenyl)-3-methylaniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline?
The canonical SMILES for 4-(4-amino-2-methylphenyl)-3-methylaniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline is Cc1cc(N)ccc1-c1ccc(N)cc1C.Nc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-(4-amino-2-methylphenyl)-3-methylaniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline?
The InChIKey is JLSVJDWREIKBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F6N2O2.C14H16N2/c28-26(29,30)25(27(31,32)33,17-1-9-21(10-2-17)36-23-13-5-19(34)6-14-23)18-3-11-22(12-4-18)37-24-15-7-20(35)8-16-24;1-9-7-11(15)3-5-13(9)14-6-4-12(16)8-10(14)2/h1-16H,34-35H2;3-8H,15-16H2,1-2H3.
What are the key properties of 4-(4-amino-2-methylphenyl)-3-methylaniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline?
4-(4-amino-2-methylphenyl)-3-methylaniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline has a molecular weight of 730.75 g/mol, XLogP of 10.98, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-methylphenyl)-3-methylaniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline is sourced from PubChem (CID 158953652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).