1,1,1-trideuterio-3,3-dimethylbutan-2-imine

C6H13N — CID 140915145

IUPAC1,1,1-trideuterio-3,3-dimethylbutan-2-imine
SMILES[H]/N=C(\C([2H])([2H])[2H])C(C)(C)C
InChIInChI=1S/C6H13N/c1-5(7)6(2,3)4/h7H,1-4H3/b7-5+/i1D3
InChIKeyFLOXAHMOMHDWSA-PKJLGKQPSA-N
MW102.20 g/mol
LogP2.07
Rot. Bonds1

About 1,1,1-trideuterio-3,3-dimethylbutan-2-imine

1,1,1-trideuterio-3,3-dimethylbutan-2-imine (PubChem CID 140915145) has the molecular formula C6H13N and a molecular weight of 102.20 g/mol. Its IUPAC name is 1,1,1-trideuterio-3,3-dimethylbutan-2-imine.

Molecular Properties

Compound Name1,1,1-trideuterio-3,3-dimethylbutan-2-imine
PubChem CID140915145
Molecular FormulaC6H13N
Molecular Weight102.20 g/mol
Exact Mass102.12
IUPAC Name1,1,1-trideuterio-3,3-dimethylbutan-2-imine
SMILES[H]/N=C(\C([2H])([2H])[2H])C(C)(C)C
InChIInChI=1S/C6H13N/c1-5(7)6(2,3)4/h7H,1-4H3/b7-5+/i1D3
InChIKeyFLOXAHMOMHDWSA-PKJLGKQPSA-N
XLogP2.07
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.20
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Pinacolone hydrazone
CID 275701
(Z)-3,3-dimethylbutan-2-ylidenehydrazine
CID 5949010
(E)-3,3-Dimethylbutan-2-ylidenehydrazine
CID 9601304
3,3-Dimethylbutan-2-imine
CID 11221343
4,4,4-Trifluoro-3,3-dimethylbutan-2-imine
CID 90693772
3-(Fluoromethyl)-3-methylpentan-2-imine
CID 163843400
5-Fluoro-3,3-dimethylpentan-2-imine
CID 174326047
3-Ethyl-3-methylpentan-2-imine
CID 12754203
3-Methylbutan-2-imine
CID 20811318
3-Methylbutan-2-ylideneazanium
CID 21364626
2,2-Dimethylpentan-3-imine
CID 53846580
4,4-Dimethylpentan-2-imine
CID 59728502

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trideuterio-3,3-dimethylbutan-2-imine?
The IUPAC name of 1,1,1-trideuterio-3,3-dimethylbutan-2-imine (CID 140915145) is 1,1,1-trideuterio-3,3-dimethylbutan-2-imine.
What is the SMILES notation for 1,1,1-trideuterio-3,3-dimethylbutan-2-imine?
The canonical SMILES for 1,1,1-trideuterio-3,3-dimethylbutan-2-imine is [H]/N=C(\C([2H])([2H])[2H])C(C)(C)C.
What is the InChIKey of 1,1,1-trideuterio-3,3-dimethylbutan-2-imine?
The InChIKey is FLOXAHMOMHDWSA-PKJLGKQPSA-N. The full InChI is InChI=1S/C6H13N/c1-5(7)6(2,3)4/h7H,1-4H3/b7-5+/i1D3.
What are the key properties of 1,1,1-trideuterio-3,3-dimethylbutan-2-imine?
1,1,1-trideuterio-3,3-dimethylbutan-2-imine has a molecular weight of 102.20 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trideuterio-3,3-dimethylbutan-2-imine is sourced from PubChem (CID 140915145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).