1,1,1-trideuterio-N-(propan-2-ylideneamino)propan-2-imine

C6H12N2 — CID 91216658

IUPAC1,1,1-trideuterio-N-(propan-2-ylideneamino)propan-2-imine
SMILES[2H]C([2H])([2H])C(C)=NN=C(C)C
InChIInChI=1S/C6H12N2/c1-5(2)7-8-6(3)4/h1-4H3/i1D3
InChIKeyPFLUPZGCTVGDLV-FIBGUPNXSA-N
MW115.19 g/mol
LogP1.86
Rot. Bonds2

About 1,1,1-trideuterio-N-(propan-2-ylideneamino)propan-2-imine

1,1,1-trideuterio-N-(propan-2-ylideneamino)propan-2-imine (PubChem CID 91216658) has the molecular formula C6H12N2 and a molecular weight of 115.19 g/mol. Its IUPAC name is 1,1,1-trideuterio-N-(propan-2-ylideneamino)propan-2-imine.

Molecular Properties

Compound Name1,1,1-trideuterio-N-(propan-2-ylideneamino)propan-2-imine
PubChem CID91216658
Molecular FormulaC6H12N2
Molecular Weight115.19 g/mol
Exact Mass115.12
IUPAC Name1,1,1-trideuterio-N-(propan-2-ylideneamino)propan-2-imine
SMILES[2H]C([2H])([2H])C(C)=NN=C(C)C
InChIInChI=1S/C6H12N2/c1-5(2)7-8-6(3)4/h1-4H3/i1D3
InChIKeyPFLUPZGCTVGDLV-FIBGUPNXSA-N
XLogP1.86
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.19
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trideuterio-N-(propan-2-ylideneamino)propan-2-imine?
The IUPAC name of 1,1,1-trideuterio-N-(propan-2-ylideneamino)propan-2-imine (CID 91216658) is 1,1,1-trideuterio-N-(propan-2-ylideneamino)propan-2-imine.
What is the SMILES notation for 1,1,1-trideuterio-N-(propan-2-ylideneamino)propan-2-imine?
The canonical SMILES for 1,1,1-trideuterio-N-(propan-2-ylideneamino)propan-2-imine is [2H]C([2H])([2H])C(C)=NN=C(C)C.
What is the InChIKey of 1,1,1-trideuterio-N-(propan-2-ylideneamino)propan-2-imine?
The InChIKey is PFLUPZGCTVGDLV-FIBGUPNXSA-N. The full InChI is InChI=1S/C6H12N2/c1-5(2)7-8-6(3)4/h1-4H3/i1D3.
What are the key properties of 1,1,1-trideuterio-N-(propan-2-ylideneamino)propan-2-imine?
1,1,1-trideuterio-N-(propan-2-ylideneamino)propan-2-imine has a molecular weight of 115.19 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trideuterio-N-(propan-2-ylideneamino)propan-2-imine is sourced from PubChem (CID 91216658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).