N-benzyl-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexan-1-imine

C13H17N — CID 59504538

IUPACN-benzyl-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexan-1-imine
SMILES[2H]C1([2H])C(=NCc2ccccc2)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C13H17N/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1,3-4,7-8H,2,5-6,9-11H2/i2D2,5D2,6D2,9D2,10D2
InChIKeyCYTHNXXBHKXYMA-VHPHYHOGSA-N
MW197.35 g/mol
LogP3.59
Rot. Bonds2

About N-benzyl-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexan-1-imine

N-benzyl-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexan-1-imine (PubChem CID 59504538) has the molecular formula C13H17N and a molecular weight of 197.35 g/mol. Its IUPAC name is N-benzyl-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexan-1-imine.

Molecular Properties

Compound NameN-benzyl-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexan-1-imine
PubChem CID59504538
Molecular FormulaC13H17N
Molecular Weight197.35 g/mol
Exact Mass197.20
IUPAC NameN-benzyl-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexan-1-imine
SMILES[2H]C1([2H])C(=NCc2ccccc2)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C13H17N/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1,3-4,7-8H,2,5-6,9-11H2/i2D2,5D2,6D2,9D2,10D2
InChIKeyCYTHNXXBHKXYMA-VHPHYHOGSA-N
XLogP3.59
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 23343854
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benzyliminotungsten
CID 21354480
N-benzyl-3-trimethylsilylsulfanylcyclohexan-1-imine
CID 140768318
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CID 71402054
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CID 136732292
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CID 10401981
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CID 18977016
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CID 101336824
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CID 135439878
1-benzyl-3,3,4,4-tetradeuteriopyrrolidine-2,5-dione
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N-benzyl-2,4-dimethylpentan-3-imine
CID 15160187

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexan-1-imine?
The IUPAC name of N-benzyl-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexan-1-imine (CID 59504538) is N-benzyl-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexan-1-imine.
What is the SMILES notation for N-benzyl-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexan-1-imine?
The canonical SMILES for N-benzyl-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexan-1-imine is [2H]C1([2H])C(=NCc2ccccc2)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H].
What is the InChIKey of N-benzyl-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexan-1-imine?
The InChIKey is CYTHNXXBHKXYMA-VHPHYHOGSA-N. The full InChI is InChI=1S/C13H17N/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1,3-4,7-8H,2,5-6,9-11H2/i2D2,5D2,6D2,9D2,10D2.
What are the key properties of N-benzyl-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexan-1-imine?
N-benzyl-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexan-1-imine has a molecular weight of 197.35 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexan-1-imine is sourced from PubChem (CID 59504538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).