N,N,1,1,1,3,3,4,4,4-decadeuterio-2-deuteriooxybutan-2-amine

C4H11NO — CID 71309581

IUPACN,N,1,1,1,3,3,4,4,4-decadeuterio-2-deuteriooxybutan-2-amine
SMILES[2H]OC(N([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C4H11NO/c1-3-4(2,5)6/h6H,3,5H2,1-2H3/i1D3,2D3,3D2,6D/hD2
InChIKeyVKPHHYUEMRNFSX-BIGNBOPISA-N
MW100.21 g/mol
LogP0.06
Rot. Bonds5

About N,N,1,1,1,3,3,4,4,4-decadeuterio-2-deuteriooxybutan-2-amine

N,N,1,1,1,3,3,4,4,4-decadeuterio-2-deuteriooxybutan-2-amine (PubChem CID 71309581) has the molecular formula C4H11NO and a molecular weight of 100.21 g/mol. Its IUPAC name is N,N,1,1,1,3,3,4,4,4-decadeuterio-2-deuteriooxybutan-2-amine.

Molecular Properties

Compound NameN,N,1,1,1,3,3,4,4,4-decadeuterio-2-deuteriooxybutan-2-amine
PubChem CID71309581
Molecular FormulaC4H11NO
Molecular Weight100.21 g/mol
Exact Mass100.15
IUPAC NameN,N,1,1,1,3,3,4,4,4-decadeuterio-2-deuteriooxybutan-2-amine
SMILES[2H]OC(N([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C4H11NO/c1-3-4(2,5)6/h6H,3,5H2,1-2H3/i1D3,2D3,3D2,6D/hD2
InChIKeyVKPHHYUEMRNFSX-BIGNBOPISA-N
XLogP0.06
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.21
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N,1,1,1,3,3,4,4,4-decadeuterio-2-deuteriooxybutan-2-amine?
The IUPAC name of N,N,1,1,1,3,3,4,4,4-decadeuterio-2-deuteriooxybutan-2-amine (CID 71309581) is N,N,1,1,1,3,3,4,4,4-decadeuterio-2-deuteriooxybutan-2-amine.
What is the SMILES notation for N,N,1,1,1,3,3,4,4,4-decadeuterio-2-deuteriooxybutan-2-amine?
The canonical SMILES for N,N,1,1,1,3,3,4,4,4-decadeuterio-2-deuteriooxybutan-2-amine is [2H]OC(N([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])[2H].
What is the InChIKey of N,N,1,1,1,3,3,4,4,4-decadeuterio-2-deuteriooxybutan-2-amine?
The InChIKey is VKPHHYUEMRNFSX-BIGNBOPISA-N. The full InChI is InChI=1S/C4H11NO/c1-3-4(2,5)6/h6H,3,5H2,1-2H3/i1D3,2D3,3D2,6D/hD2.
What are the key properties of N,N,1,1,1,3,3,4,4,4-decadeuterio-2-deuteriooxybutan-2-amine?
N,N,1,1,1,3,3,4,4,4-decadeuterio-2-deuteriooxybutan-2-amine has a molecular weight of 100.21 g/mol, XLogP of 0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,1,1,1,3,3,4,4,4-decadeuterio-2-deuteriooxybutan-2-amine is sourced from PubChem (CID 71309581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).