3-tert-butyl-5-(dimethylamino)phenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium;dihydrochloride

C21H34Cl2NOTi- — CID 87489970

IUPAC3-tert-butyl-5-(dimethylamino)phenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium;dihydrochloride
SMILESCC1=[C-]C(C)C(C)=C1C.CN(C)c1cc(O)cc(C(C)(C)C)c1.Cl.Cl.[Ti]
InChIInChI=1S/C12H19NO.C9H13.2ClH.Ti/c1-12(2,3)9-6-10(13(4)5)8-11(14)7-9;1-6-5-7(2)9(4)8(6)3;;;/h6-8,14H,1-5H3;6H,1-4H3;2*1H;/q;-1;;;
InChIKeyGKRFANFXSLYEIJ-UHFFFAOYSA-N
MW435.28 g/mol
LogP6.32
Rot. Bonds1

About 3-tert-butyl-5-(dimethylamino)phenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium;dihydrochloride

3-tert-butyl-5-(dimethylamino)phenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium;dihydrochloride (PubChem CID 87489970) has the molecular formula C21H34Cl2NOTi- and a molecular weight of 435.28 g/mol. Its IUPAC name is 3-tert-butyl-5-(dimethylamino)phenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium;dihydrochloride.

Molecular Properties

Compound Name3-tert-butyl-5-(dimethylamino)phenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium;dihydrochloride
PubChem CID87489970
Molecular FormulaC21H34Cl2NOTi-
Molecular Weight435.28 g/mol
Exact Mass434.15
IUPAC Name3-tert-butyl-5-(dimethylamino)phenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium;dihydrochloride
SMILESCC1=[C-]C(C)C(C)=C1C.CN(C)c1cc(O)cc(C(C)(C)C)c1.Cl.Cl.[Ti]
InChIInChI=1S/C12H19NO.C9H13.2ClH.Ti/c1-12(2,3)9-6-10(13(4)5)8-11(14)7-9;1-6-5-7(2)9(4)8(6)3;;;/h6-8,14H,1-5H3;6H,1-4H3;2*1H;/q;-1;;;
InChIKeyGKRFANFXSLYEIJ-UHFFFAOYSA-N
XLogP6.32
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.28
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 173068449
CID 173068449
3-tert-butyl-5-chlorophenol;propan-2-ylidenetitanium(1+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride
CID 87146360
CID 173212519
CID 173212519
CID 173083287
CID 173083287
3-[tert-butyl(dimethyl)silyl]-5-methylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium;dihydrochloride
CID 87487640
CID 173208649
CID 173208649
neodymium(3+);tris(1,2,3,5-tetramethylcyclopenta-1,3-diene)
CID 74765419
bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);zirconium(2+)
CID 18431322
CID 173167641
CID 173167641
3-methyl-5-phenylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium
CID 174410274
1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(3+);dichloride
CID 87514830
CID 173474883
CID 173474883

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(dimethylamino)phenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium;dihydrochloride?
The IUPAC name of 3-tert-butyl-5-(dimethylamino)phenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium;dihydrochloride (CID 87489970) is 3-tert-butyl-5-(dimethylamino)phenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium;dihydrochloride.
What is the SMILES notation for 3-tert-butyl-5-(dimethylamino)phenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium;dihydrochloride?
The canonical SMILES for 3-tert-butyl-5-(dimethylamino)phenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium;dihydrochloride is CC1=[C-]C(C)C(C)=C1C.CN(C)c1cc(O)cc(C(C)(C)C)c1.Cl.Cl.[Ti].
What is the InChIKey of 3-tert-butyl-5-(dimethylamino)phenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium;dihydrochloride?
The InChIKey is GKRFANFXSLYEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO.C9H13.2ClH.Ti/c1-12(2,3)9-6-10(13(4)5)8-11(14)7-9;1-6-5-7(2)9(4)8(6)3;;;/h6-8,14H,1-5H3;6H,1-4H3;2*1H;/q;-1;;;.
What are the key properties of 3-tert-butyl-5-(dimethylamino)phenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium;dihydrochloride?
3-tert-butyl-5-(dimethylamino)phenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium;dihydrochloride has a molecular weight of 435.28 g/mol, XLogP of 6.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(dimethylamino)phenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium;dihydrochloride is sourced from PubChem (CID 87489970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).