1-(2,3,3a,4-tetrahydro-1H-inden-1-yl)ethane-1,2-diol;2-methylpropan-2-amine;titanium(2+);dichloride

C15H27Cl2NO2Ti — CID 174427060

IUPAC1-(2,3,3a,4-tetrahydro-1H-inden-1-yl)ethane-1,2-diol;2-methylpropan-2-amine;titanium(2+);dichloride
SMILESCC(C)(C)N.OCC(O)C1CCC2CC=CC=C21.[Cl-].[Cl-].[Ti+2]
InChIInChI=1S/C11H16O2.C4H11N.2ClH.Ti/c12-7-11(13)10-6-5-8-3-1-2-4-9(8)10;1-4(2,3)5;;;/h1-2,4,8,10-13H,3,5-7H2;5H2,1-3H3;2*1H;/q;;;;+2/p-2
InChIKeyQETNJJWWHVZSPY-UHFFFAOYSA-L
MW372.16 g/mol
LogP-4.00
Rot. Bonds2

About 1-(2,3,3a,4-tetrahydro-1H-inden-1-yl)ethane-1,2-diol;2-methylpropan-2-amine;titanium(2+);dichloride

1-(2,3,3a,4-tetrahydro-1H-inden-1-yl)ethane-1,2-diol;2-methylpropan-2-amine;titanium(2+);dichloride (PubChem CID 174427060) has the molecular formula C15H27Cl2NO2Ti and a molecular weight of 372.16 g/mol. Its IUPAC name is 1-(2,3,3a,4-tetrahydro-1H-inden-1-yl)ethane-1,2-diol;2-methylpropan-2-amine;titanium(2+);dichloride.

Molecular Properties

Compound Name1-(2,3,3a,4-tetrahydro-1H-inden-1-yl)ethane-1,2-diol;2-methylpropan-2-amine;titanium(2+);dichloride
PubChem CID174427060
Molecular FormulaC15H27Cl2NO2Ti
Molecular Weight372.16 g/mol
Exact Mass371.09
IUPAC Name1-(2,3,3a,4-tetrahydro-1H-inden-1-yl)ethane-1,2-diol;2-methylpropan-2-amine;titanium(2+);dichloride
SMILESCC(C)(C)N.OCC(O)C1CCC2CC=CC=C21.[Cl-].[Cl-].[Ti+2]
InChIInChI=1S/C11H16O2.C4H11N.2ClH.Ti/c12-7-11(13)10-6-5-8-3-1-2-4-9(8)10;1-4(2,3)5;;;/h1-2,4,8,10-13H,3,5-7H2;5H2,1-3H3;2*1H;/q;;;;+2/p-2
InChIKeyQETNJJWWHVZSPY-UHFFFAOYSA-L
XLogP-4.00
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.16
LogP ≤ 5-4.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4-tetrahydro-1H-inden-1-yl)ethane-1,2-diol;2-methylpropan-2-amine;titanium(2+);dichloride?
The IUPAC name of 1-(2,3,3a,4-tetrahydro-1H-inden-1-yl)ethane-1,2-diol;2-methylpropan-2-amine;titanium(2+);dichloride (CID 174427060) is 1-(2,3,3a,4-tetrahydro-1H-inden-1-yl)ethane-1,2-diol;2-methylpropan-2-amine;titanium(2+);dichloride.
What is the SMILES notation for 1-(2,3,3a,4-tetrahydro-1H-inden-1-yl)ethane-1,2-diol;2-methylpropan-2-amine;titanium(2+);dichloride?
The canonical SMILES for 1-(2,3,3a,4-tetrahydro-1H-inden-1-yl)ethane-1,2-diol;2-methylpropan-2-amine;titanium(2+);dichloride is CC(C)(C)N.OCC(O)C1CCC2CC=CC=C21.[Cl-].[Cl-].[Ti+2].
What is the InChIKey of 1-(2,3,3a,4-tetrahydro-1H-inden-1-yl)ethane-1,2-diol;2-methylpropan-2-amine;titanium(2+);dichloride?
The InChIKey is QETNJJWWHVZSPY-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H16O2.C4H11N.2ClH.Ti/c12-7-11(13)10-6-5-8-3-1-2-4-9(8)10;1-4(2,3)5;;;/h1-2,4,8,10-13H,3,5-7H2;5H2,1-3H3;2*1H;/q;;;;+2/p-2.
What are the key properties of 1-(2,3,3a,4-tetrahydro-1H-inden-1-yl)ethane-1,2-diol;2-methylpropan-2-amine;titanium(2+);dichloride?
1-(2,3,3a,4-tetrahydro-1H-inden-1-yl)ethane-1,2-diol;2-methylpropan-2-amine;titanium(2+);dichloride has a molecular weight of 372.16 g/mol, XLogP of -4.00, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3a,4-tetrahydro-1H-inden-1-yl)ethane-1,2-diol;2-methylpropan-2-amine;titanium(2+);dichloride is sourced from PubChem (CID 174427060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).