2-[4-((1,2,3,4,5,6-13C6)cyclohexatrienyl)(3,4,5-13C3)azinan-1-yl]-1,1,2,2-tetradeuterio(113C)ethanamine

C13H20N2 — CID 89308417

IUPAC2-[4-((1,2,3,4,5,6-13C6)cyclohexatrienyl)(3,4,5-13C3)azinan-1-yl]-1,1,2,2-tetradeuterio(113C)ethanamine
SMILES[2H]C([2H])(N1C[13CH2][13CH]([13c]2[13cH][13cH][13cH][13cH][13cH]2)[13CH2]C1)[13C]([2H])([2H])N
InChIInChI=1S/C13H20N2/c14-8-11-15-9-6-13(7-10-15)12-4-2-1-3-5-12/h1-5,13H,6-11,14H2/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1D2,11D2,12+1,13+1
InChIKeyBFKSDLKIKGGPJK-FPOVXJIBSA-N
MW218.26 g/mol
LogP1.82
Rot. Bonds3

About 2-[4-((1,2,3,4,5,6-13C6)cyclohexatrienyl)(3,4,5-13C3)azinan-1-yl]-1,1,2,2-tetradeuterio(113C)ethanamine

2-[4-((1,2,3,4,5,6-13C6)cyclohexatrienyl)(3,4,5-13C3)azinan-1-yl]-1,1,2,2-tetradeuterio(113C)ethanamine (PubChem CID 89308417) has the molecular formula C13H20N2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 2-[4-((1,2,3,4,5,6-13C6)cyclohexatrienyl)(3,4,5-13C3)azinan-1-yl]-1,1,2,2-tetradeuterio(113C)ethanamine.

Molecular Properties

Compound Name2-[4-((1,2,3,4,5,6-13C6)cyclohexatrienyl)(3,4,5-13C3)azinan-1-yl]-1,1,2,2-tetradeuterio(113C)ethanamine
PubChem CID89308417
Molecular FormulaC13H20N2
Molecular Weight218.26 g/mol
Exact Mass218.22
IUPAC Name2-[4-((1,2,3,4,5,6-13C6)cyclohexatrienyl)(3,4,5-13C3)azinan-1-yl]-1,1,2,2-tetradeuterio(113C)ethanamine
SMILES[2H]C([2H])(N1C[13CH2][13CH]([13c]2[13cH][13cH][13cH][13cH][13cH]2)[13CH2]C1)[13C]([2H])([2H])N
InChIInChI=1S/C13H20N2/c14-8-11-15-9-6-13(7-10-15)12-4-2-1-3-5-12/h1-5,13H,6-11,14H2/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1D2,11D2,12+1,13+1
InChIKeyBFKSDLKIKGGPJK-FPOVXJIBSA-N
XLogP1.82
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[4-((1,2,3,4,5,6-13C6)cyclohexatrienyl)(3,4,5-13C3)azinan-1-yl]-1,1,2,2-tetradeuterio(113C)ethanamine with MolForge

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Related Compounds

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CID 70002970
4-[2-(4-phenylpiperidin-1-yl)ethyl]phenol
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1-[(E)-but-2-enyl]-4-phenylpiperidine
CID 22888236
1-fluoro-4-phenylpiperidine
CID 143940552
1-bromo-4-phenylpiperidine
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benzene;cyclopropylbenzene
CID 144638417
4-[(4-phenylpiperidin-1-yl)methyl]benzoic acid;hydrochloride
CID 146018012
(2S)-2-[4-[(4-phenylpiperidin-1-yl)methyl]phenoxy]propan-1-amine
CID 125173222
1-(2-chloroethyl)-3-phenylpyrrolidine
CID 62133780
4-phenyl-1-(2-phenylethyl)piperidine;propanamide
CID 175431355

Frequently Asked Questions

What is the IUPAC name of 2-[4-((1,2,3,4,5,6-13C6)cyclohexatrienyl)(3,4,5-13C3)azinan-1-yl]-1,1,2,2-tetradeuterio(113C)ethanamine?
The IUPAC name of 2-[4-((1,2,3,4,5,6-13C6)cyclohexatrienyl)(3,4,5-13C3)azinan-1-yl]-1,1,2,2-tetradeuterio(113C)ethanamine (CID 89308417) is 2-[4-((1,2,3,4,5,6-13C6)cyclohexatrienyl)(3,4,5-13C3)azinan-1-yl]-1,1,2,2-tetradeuterio(113C)ethanamine.
What is the SMILES notation for 2-[4-((1,2,3,4,5,6-13C6)cyclohexatrienyl)(3,4,5-13C3)azinan-1-yl]-1,1,2,2-tetradeuterio(113C)ethanamine?
The canonical SMILES for 2-[4-((1,2,3,4,5,6-13C6)cyclohexatrienyl)(3,4,5-13C3)azinan-1-yl]-1,1,2,2-tetradeuterio(113C)ethanamine is [2H]C([2H])(N1C[13CH2][13CH]([13c]2[13cH][13cH][13cH][13cH][13cH]2)[13CH2]C1)[13C]([2H])([2H])N.
What is the InChIKey of 2-[4-((1,2,3,4,5,6-13C6)cyclohexatrienyl)(3,4,5-13C3)azinan-1-yl]-1,1,2,2-tetradeuterio(113C)ethanamine?
The InChIKey is BFKSDLKIKGGPJK-FPOVXJIBSA-N. The full InChI is InChI=1S/C13H20N2/c14-8-11-15-9-6-13(7-10-15)12-4-2-1-3-5-12/h1-5,13H,6-11,14H2/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1D2,11D2,12+1,13+1.
What are the key properties of 2-[4-((1,2,3,4,5,6-13C6)cyclohexatrienyl)(3,4,5-13C3)azinan-1-yl]-1,1,2,2-tetradeuterio(113C)ethanamine?
2-[4-((1,2,3,4,5,6-13C6)cyclohexatrienyl)(3,4,5-13C3)azinan-1-yl]-1,1,2,2-tetradeuterio(113C)ethanamine has a molecular weight of 218.26 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-((1,2,3,4,5,6-13C6)cyclohexatrienyl)(3,4,5-13C3)azinan-1-yl]-1,1,2,2-tetradeuterio(113C)ethanamine is sourced from PubChem (CID 89308417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).