4-[[5'-(4-amino-3-methylphenoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]-2-methylaniline

C35H38N2O2 — CID 171479639

IUPAC4-[[5'-(4-amino-3-methylphenoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]-2-methylaniline
SMILESCc1cc(Oc2ccc3c(c2)C2(CC3(C)C)CC(C)(C)c3ccc(Oc4ccc(N)c(C)c4)cc32)ccc1N
InChIInChI=1S/C35H38N2O2/c1-21-15-23(9-13-31(21)36)38-25-7-11-27-29(17-25)35(19-33(27,3)4)20-34(5,6)28-12-8-26(18-30(28)35)39-24-10-14-32(37)22(2)16-24/h7-18H,19-20,36-37H2,1-6H3
InChIKeyOTIHXLYPBIOKLV-UHFFFAOYSA-N
MW518.70 g/mol
LogP8.70
Rot. Bonds4

About 4-[[5'-(4-amino-3-methylphenoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]-2-methylaniline

4-[[5'-(4-amino-3-methylphenoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]-2-methylaniline (PubChem CID 171479639) has the molecular formula C35H38N2O2 and a molecular weight of 518.70 g/mol. Its IUPAC name is 4-[[5'-(4-amino-3-methylphenoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]-2-methylaniline.

Molecular Properties

Compound Name4-[[5'-(4-amino-3-methylphenoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]-2-methylaniline
PubChem CID171479639
Molecular FormulaC35H38N2O2
Molecular Weight518.70 g/mol
Exact Mass518.29
IUPAC Name4-[[5'-(4-amino-3-methylphenoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]-2-methylaniline
SMILESCc1cc(Oc2ccc3c(c2)C2(CC3(C)C)CC(C)(C)c3ccc(Oc4ccc(N)c(C)c4)cc32)ccc1N
InChIInChI=1S/C35H38N2O2/c1-21-15-23(9-13-31(21)36)38-25-7-11-27-29(17-25)35(19-33(27,3)4)20-34(5,6)28-12-8-26(18-30(28)35)39-24-10-14-32(37)22(2)16-24/h7-18H,19-20,36-37H2,1-6H3
InChIKeyOTIHXLYPBIOKLV-UHFFFAOYSA-N
XLogP8.70
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.70
LogP ≤ 58.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-[[5'-(4-amino-3-hydroxyphenoxy)-1,1,1',1',6,6'-hexamethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]phenol
CID 161312466
1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5,5'-diamine
CID 101027452
4-[7-(4-amino-3-methylphenoxy)naphthalen-2-yl]oxy-2-methylaniline
CID 139654231
4-(4-amino-3-methylphenoxy)phenol
CID 150102226
2-[[1,1,1',1'-tetramethyl-5'-(oxiran-2-ylmethoxy)-3,3'-spirobi[2H-indene]-5-yl]oxymethyl]oxirane
CID 14344432
cyclobutane-1,3-dione;1-methylazetidine-2,4-dione;3-[[1,1,1',1'-tetramethyl-5-(3-methylphenoxy)-3,3'-spirobi[2H-indene]-5'-yl]oxy]aniline
CID 54480135
1,1,3-trimethyl-5-(4-methylphenoxy)-3-[4-(4-methylphenoxy)phenyl]-2H-indene
CID 148646506
4-(6-bromonaphthalen-2-yl)oxy-2-methylaniline
CID 43436384
4-(4-ethylphenoxy)-2-methylaniline
CID 26190351
1-[[5'-(2-hydroxypropoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]propan-2-ol
CID 54347559
4-(4-amino-3-methylphenoxy)-2-methylbenzonitrile
CID 81279568
methyl 2-amino-5-(3,4-dimethylphenoxy)benzoate
CID 63423501

Frequently Asked Questions

What is the IUPAC name of 4-[[5'-(4-amino-3-methylphenoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]-2-methylaniline?
The IUPAC name of 4-[[5'-(4-amino-3-methylphenoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]-2-methylaniline (CID 171479639) is 4-[[5'-(4-amino-3-methylphenoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]-2-methylaniline.
What is the SMILES notation for 4-[[5'-(4-amino-3-methylphenoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]-2-methylaniline?
The canonical SMILES for 4-[[5'-(4-amino-3-methylphenoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]-2-methylaniline is Cc1cc(Oc2ccc3c(c2)C2(CC3(C)C)CC(C)(C)c3ccc(Oc4ccc(N)c(C)c4)cc32)ccc1N.
What is the InChIKey of 4-[[5'-(4-amino-3-methylphenoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]-2-methylaniline?
The InChIKey is OTIHXLYPBIOKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O2/c1-21-15-23(9-13-31(21)36)38-25-7-11-27-29(17-25)35(19-33(27,3)4)20-34(5,6)28-12-8-26(18-30(28)35)39-24-10-14-32(37)22(2)16-24/h7-18H,19-20,36-37H2,1-6H3.
What are the key properties of 4-[[5'-(4-amino-3-methylphenoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]-2-methylaniline?
4-[[5'-(4-amino-3-methylphenoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]-2-methylaniline has a molecular weight of 518.70 g/mol, XLogP of 8.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5'-(4-amino-3-methylphenoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]-2-methylaniline is sourced from PubChem (CID 171479639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).