2-amino-1,1,1,4,4,4-hexadeuteriobutan-2-ol

C4H11NO — CID 71776283

IUPAC2-amino-1,1,1,4,4,4-hexadeuteriobutan-2-ol
SMILES[2H]C([2H])([2H])CC(N)(O)C([2H])([2H])[2H]
InChIInChI=1S/C4H11NO/c1-3-4(2,5)6/h6H,3,5H2,1-2H3/i1D3,2D3
InChIKeyVKPHHYUEMRNFSX-WFGJKAKNSA-N
MW95.17 g/mol
LogP0.06
Rot. Bonds3

About 2-amino-1,1,1,4,4,4-hexadeuteriobutan-2-ol

2-amino-1,1,1,4,4,4-hexadeuteriobutan-2-ol (PubChem CID 71776283) has the molecular formula C4H11NO and a molecular weight of 95.17 g/mol. Its IUPAC name is 2-amino-1,1,1,4,4,4-hexadeuteriobutan-2-ol.

Molecular Properties

Compound Name2-amino-1,1,1,4,4,4-hexadeuteriobutan-2-ol
PubChem CID71776283
Molecular FormulaC4H11NO
Molecular Weight95.17 g/mol
Exact Mass95.12
IUPAC Name2-amino-1,1,1,4,4,4-hexadeuteriobutan-2-ol
SMILES[2H]C([2H])([2H])CC(N)(O)C([2H])([2H])[2H]
InChIInChI=1S/C4H11NO/c1-3-4(2,5)6/h6H,3,5H2,1-2H3/i1D3,2D3
InChIKeyVKPHHYUEMRNFSX-WFGJKAKNSA-N
XLogP0.06
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50095.17
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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Related Compounds

2-aminobutan-2-ol;propane
CID 174346487
2-aminobutan-2-ol;N-methylmethanamine
CID 174452553
1-amino-3,3-dimethylpentane-2,2-diol
CID 87668093
2,4-diamino-4-methylpentan-2-ol
CID 146969207
3,4,4-trimethylhexane-2,3-diol
CID 67159588
2-aminobutan-2-ol;azane;sulfuric acid
CID 174805988
2-amino-5-methylhexane-2,5-diol
CID 175528069
1,1,1,3,3-pentadeuterio-3-deuteriooxy-2-methylpropan-2-amine
CID 131698431
2-aminobutan-2-ol;methanesulfonic acid;hydrochloride
CID 174426895
methanamine;2-methylbutan-2-ol
CID 142079467
(2S)-1-aminopropane-1,1,2-triol
CID 25141054
amino 2-amino-2-hydroxybutanoate
CID 175534559

Frequently Asked Questions

What is the IUPAC name of 2-amino-1,1,1,4,4,4-hexadeuteriobutan-2-ol?
The IUPAC name of 2-amino-1,1,1,4,4,4-hexadeuteriobutan-2-ol (CID 71776283) is 2-amino-1,1,1,4,4,4-hexadeuteriobutan-2-ol.
What is the SMILES notation for 2-amino-1,1,1,4,4,4-hexadeuteriobutan-2-ol?
The canonical SMILES for 2-amino-1,1,1,4,4,4-hexadeuteriobutan-2-ol is [2H]C([2H])([2H])CC(N)(O)C([2H])([2H])[2H].
What is the InChIKey of 2-amino-1,1,1,4,4,4-hexadeuteriobutan-2-ol?
The InChIKey is VKPHHYUEMRNFSX-WFGJKAKNSA-N. The full InChI is InChI=1S/C4H11NO/c1-3-4(2,5)6/h6H,3,5H2,1-2H3/i1D3,2D3.
What are the key properties of 2-amino-1,1,1,4,4,4-hexadeuteriobutan-2-ol?
2-amino-1,1,1,4,4,4-hexadeuteriobutan-2-ol has a molecular weight of 95.17 g/mol, XLogP of 0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1,1,1,4,4,4-hexadeuteriobutan-2-ol is sourced from PubChem (CID 71776283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).