N,N,1,1,2,2,3,3,4,4,4-undecadeuteriobutan-1-amine

C4H11N — CID 71309278

IUPACN,N,1,1,2,2,3,3,4,4,4-undecadeuteriobutan-1-amine
SMILES[2H]N([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3/i1D3,2D2,3D2,4D2/hD2
InChIKeyHQABUPZFAYXKJW-NRURKIGXSA-N
MW84.21 g/mol
LogP0.75
Rot. Bonds4

About N,N,1,1,2,2,3,3,4,4,4-undecadeuteriobutan-1-amine

N,N,1,1,2,2,3,3,4,4,4-undecadeuteriobutan-1-amine (PubChem CID 71309278) has the molecular formula C4H11N and a molecular weight of 84.21 g/mol. Its IUPAC name is N,N,1,1,2,2,3,3,4,4,4-undecadeuteriobutan-1-amine.

Molecular Properties

Compound NameN,N,1,1,2,2,3,3,4,4,4-undecadeuteriobutan-1-amine
PubChem CID71309278
Molecular FormulaC4H11N
Molecular Weight84.21 g/mol
Exact Mass84.16
IUPAC NameN,N,1,1,2,2,3,3,4,4,4-undecadeuteriobutan-1-amine
SMILES[2H]N([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3/i1D3,2D2,3D2,4D2/hD2
InChIKeyHQABUPZFAYXKJW-NRURKIGXSA-N
XLogP0.75
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50084.21
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N,N,1,1,2,2,3,3,4,4,4-undecadeuteriobutan-1-amine?
The IUPAC name of N,N,1,1,2,2,3,3,4,4,4-undecadeuteriobutan-1-amine (CID 71309278) is N,N,1,1,2,2,3,3,4,4,4-undecadeuteriobutan-1-amine.
What is the SMILES notation for N,N,1,1,2,2,3,3,4,4,4-undecadeuteriobutan-1-amine?
The canonical SMILES for N,N,1,1,2,2,3,3,4,4,4-undecadeuteriobutan-1-amine is [2H]N([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H].
What is the InChIKey of N,N,1,1,2,2,3,3,4,4,4-undecadeuteriobutan-1-amine?
The InChIKey is HQABUPZFAYXKJW-NRURKIGXSA-N. The full InChI is InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3/i1D3,2D2,3D2,4D2/hD2.
What are the key properties of N,N,1,1,2,2,3,3,4,4,4-undecadeuteriobutan-1-amine?
N,N,1,1,2,2,3,3,4,4,4-undecadeuteriobutan-1-amine has a molecular weight of 84.21 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,1,1,2,2,3,3,4,4,4-undecadeuteriobutan-1-amine is sourced from PubChem (CID 71309278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).