3,3-di(butan-2-yl)-N-propan-2-ylcyclohexan-1-amine;bis(propan-2-olate);propan-2-ylazanide;titanium(3+)

C26H57N2O2Ti — CID 173290072

IUPAC3,3-di(butan-2-yl)-N-propan-2-ylcyclohexan-1-amine;bis(propan-2-olate);propan-2-ylazanide;titanium(3+)
SMILESCC(C)[NH-].CC(C)[O-].CC(C)[O-].CCC(C)C1(C(C)CC)CCCC(NC(C)C)C1.[Ti+3]
InChIInChI=1S/C17H35N.C3H8N.2C3H7O.Ti/c1-7-14(5)17(15(6)8-2)11-9-10-16(12-17)18-13(3)4;3*1-3(2)4;/h13-16,18H,7-12H2,1-6H3;3-4H,1-2H3;2*3H,1-2H3;/q;3*-1;+3
InChIKeyHXCDZRIXMYURBN-UHFFFAOYSA-N
MW477.62 g/mol
LogP5.96
Rot. Bonds6

About 3,3-di(butan-2-yl)-N-propan-2-ylcyclohexan-1-amine;bis(propan-2-olate);propan-2-ylazanide;titanium(3+)

3,3-di(butan-2-yl)-N-propan-2-ylcyclohexan-1-amine;bis(propan-2-olate);propan-2-ylazanide;titanium(3+) (PubChem CID 173290072) has the molecular formula C26H57N2O2Ti and a molecular weight of 477.62 g/mol. Its IUPAC name is 3,3-di(butan-2-yl)-N-propan-2-ylcyclohexan-1-amine;bis(propan-2-olate);propan-2-ylazanide;titanium(3+).

Molecular Properties

Compound Name3,3-di(butan-2-yl)-N-propan-2-ylcyclohexan-1-amine;bis(propan-2-olate);propan-2-ylazanide;titanium(3+)
PubChem CID173290072
Molecular FormulaC26H57N2O2Ti
Molecular Weight477.62 g/mol
Exact Mass477.39
IUPAC Name3,3-di(butan-2-yl)-N-propan-2-ylcyclohexan-1-amine;bis(propan-2-olate);propan-2-ylazanide;titanium(3+)
SMILESCC(C)[NH-].CC(C)[O-].CC(C)[O-].CCC(C)C1(C(C)CC)CCCC(NC(C)C)C1.[Ti+3]
InChIInChI=1S/C17H35N.C3H8N.2C3H7O.Ti/c1-7-14(5)17(15(6)8-2)11-9-10-16(12-17)18-13(3)4;3*1-3(2)4;/h13-16,18H,7-12H2,1-6H3;3-4H,1-2H3;2*3H,1-2H3;/q;3*-1;+3
InChIKeyHXCDZRIXMYURBN-UHFFFAOYSA-N
XLogP5.96
TPSA81.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.62
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3,3-di(butan-2-yl)cyclohexyl]propanamide
CID 23292810
[3,3-di(butan-2-yl)cyclohexyl]-propan-2-ylphosphane;bis(propan-2-olate);propan-2-ylphosphane;titanium(2+)
CID 173290163
butyl-[3,3-di(butan-2-yl)cyclohexyl]phosphane;butylphosphane;bis(propan-2-olate);titanium(2+)
CID 173289452
1,1-di(butan-2-yl)cycloheptane
CID 91149690
N-propan-2-ylcycloheptanamine
CID 42562651
(2R)-2-[[(1S)-3,3-dimethylcyclohexyl]amino]propan-1-ol
CID 96710709
4,4-dimethyl-N-(2-methylpentan-3-yl)cycloheptan-1-amine
CID 65083653
3,3-dimethyl-N-(1-methylsulfanylpropan-2-yl)cyclohexan-1-amine
CID 115905868
(1S)-3,3-difluoro-N-methylcyclohexan-1-amine
CID 177192029
N-[5-(butanoylamino)-3,3-di(butan-2-yl)cyclohexyl]butanamide
CID 23292742
1-butan-2-yl-1-methyl-2-propan-2-ylcyclopentane
CID 177219005
1-pentan-2-ylbicyclo[3.1.0]hexane
CID 147905312

Frequently Asked Questions

What is the IUPAC name of 3,3-di(butan-2-yl)-N-propan-2-ylcyclohexan-1-amine;bis(propan-2-olate);propan-2-ylazanide;titanium(3+)?
The IUPAC name of 3,3-di(butan-2-yl)-N-propan-2-ylcyclohexan-1-amine;bis(propan-2-olate);propan-2-ylazanide;titanium(3+) (CID 173290072) is 3,3-di(butan-2-yl)-N-propan-2-ylcyclohexan-1-amine;bis(propan-2-olate);propan-2-ylazanide;titanium(3+).
What is the SMILES notation for 3,3-di(butan-2-yl)-N-propan-2-ylcyclohexan-1-amine;bis(propan-2-olate);propan-2-ylazanide;titanium(3+)?
The canonical SMILES for 3,3-di(butan-2-yl)-N-propan-2-ylcyclohexan-1-amine;bis(propan-2-olate);propan-2-ylazanide;titanium(3+) is CC(C)[NH-].CC(C)[O-].CC(C)[O-].CCC(C)C1(C(C)CC)CCCC(NC(C)C)C1.[Ti+3].
What is the InChIKey of 3,3-di(butan-2-yl)-N-propan-2-ylcyclohexan-1-amine;bis(propan-2-olate);propan-2-ylazanide;titanium(3+)?
The InChIKey is HXCDZRIXMYURBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N.C3H8N.2C3H7O.Ti/c1-7-14(5)17(15(6)8-2)11-9-10-16(12-17)18-13(3)4;3*1-3(2)4;/h13-16,18H,7-12H2,1-6H3;3-4H,1-2H3;2*3H,1-2H3;/q;3*-1;+3.
What are the key properties of 3,3-di(butan-2-yl)-N-propan-2-ylcyclohexan-1-amine;bis(propan-2-olate);propan-2-ylazanide;titanium(3+)?
3,3-di(butan-2-yl)-N-propan-2-ylcyclohexan-1-amine;bis(propan-2-olate);propan-2-ylazanide;titanium(3+) has a molecular weight of 477.62 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-di(butan-2-yl)-N-propan-2-ylcyclohexan-1-amine;bis(propan-2-olate);propan-2-ylazanide;titanium(3+) is sourced from PubChem (CID 173290072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).