1,1,2,2,3,3,4,4,4-nonadeuterio-N-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)butan-1-amine

C8H19N — CID 90470959

IUPAC1,1,2,2,3,3,4,4,4-nonadeuterio-N-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)butan-1-amine
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])NC([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C8H19N/c1-3-5-7-9-8-6-4-2/h9H,3-8H2,1-2H3/i1D3,2D3,3D2,4D2,5D2,6D2,7D2,8D2
InChIKeyJQVDAXLFBXTEQA-VAZJTQEUSA-N
MW147.36 g/mol
LogP2.18
Rot. Bonds8

About 1,1,2,2,3,3,4,4,4-nonadeuterio-N-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)butan-1-amine

1,1,2,2,3,3,4,4,4-nonadeuterio-N-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)butan-1-amine (PubChem CID 90470959) has the molecular formula C8H19N and a molecular weight of 147.36 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonadeuterio-N-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)butan-1-amine.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonadeuterio-N-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)butan-1-amine
PubChem CID90470959
Molecular FormulaC8H19N
Molecular Weight147.36 g/mol
Exact Mass147.26
IUPAC Name1,1,2,2,3,3,4,4,4-nonadeuterio-N-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)butan-1-amine
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])NC([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C8H19N/c1-3-5-7-9-8-6-4-2/h9H,3-8H2,1-2H3/i1D3,2D3,3D2,4D2,5D2,6D2,7D2,8D2
InChIKeyJQVDAXLFBXTEQA-VAZJTQEUSA-N
XLogP2.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.36
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,4-nonadeuterio-N-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)butan-1-amine?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonadeuterio-N-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)butan-1-amine (CID 90470959) is 1,1,2,2,3,3,4,4,4-nonadeuterio-N-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)butan-1-amine.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonadeuterio-N-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)butan-1-amine?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonadeuterio-N-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)butan-1-amine is [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])NC([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H].
What is the InChIKey of 1,1,2,2,3,3,4,4,4-nonadeuterio-N-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)butan-1-amine?
The InChIKey is JQVDAXLFBXTEQA-VAZJTQEUSA-N. The full InChI is InChI=1S/C8H19N/c1-3-5-7-9-8-6-4-2/h9H,3-8H2,1-2H3/i1D3,2D3,3D2,4D2,5D2,6D2,7D2,8D2.
What are the key properties of 1,1,2,2,3,3,4,4,4-nonadeuterio-N-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)butan-1-amine?
1,1,2,2,3,3,4,4,4-nonadeuterio-N-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)butan-1-amine has a molecular weight of 147.36 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4-nonadeuterio-N-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)butan-1-amine is sourced from PubChem (CID 90470959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).