1,1,1,3,3-pentadeuterio-3-deuteriooxy-2-methylpropan-2-amine

C4H11NO — CID 131698431

IUPAC1,1,1,3,3-pentadeuterio-3-deuteriooxy-2-methylpropan-2-amine
SMILES[2H]OC([2H])([2H])C(C)(N)C([2H])([2H])[2H]
InChIInChI=1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3/i1D3,3D2,6D
InChIKeyCBTVGIZVANVGBH-FXHKVZKDSA-N
MW95.17 g/mol
LogP-0.28
Rot. Bonds3

About 1,1,1,3,3-pentadeuterio-3-deuteriooxy-2-methylpropan-2-amine

1,1,1,3,3-pentadeuterio-3-deuteriooxy-2-methylpropan-2-amine (PubChem CID 131698431) has the molecular formula C4H11NO and a molecular weight of 95.17 g/mol. Its IUPAC name is 1,1,1,3,3-pentadeuterio-3-deuteriooxy-2-methylpropan-2-amine.

Molecular Properties

Compound Name1,1,1,3,3-pentadeuterio-3-deuteriooxy-2-methylpropan-2-amine
PubChem CID131698431
Molecular FormulaC4H11NO
Molecular Weight95.17 g/mol
Exact Mass95.12
IUPAC Name1,1,1,3,3-pentadeuterio-3-deuteriooxy-2-methylpropan-2-amine
SMILES[2H]OC([2H])([2H])C(C)(N)C([2H])([2H])[2H]
InChIInChI=1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3/i1D3,3D2,6D
InChIKeyCBTVGIZVANVGBH-FXHKVZKDSA-N
XLogP-0.28
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 ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-1,1-dideuterio-2-methylpropan-1-ol
CID 140648531
1,1,1,3,3,4,4,6,6,6-decadeuterio-2,5-dimethyl-2,5-bis(trideuteriomethyl)hexane
CID 176822398
2-amino-1,1,1,4,4,4-hexadeuteriobutan-2-ol
CID 71776283
1,1,1,3,3-pentadeuterio-2,4,4-trimethylpentan-2-ol
CID 162034514
3-amino-3-methylbutan-1-ol
CID 641000
2,4-diamino-4-methylpentan-2-ol
CID 146969207
(2S)-2-amino-5,5,5-trideuterio-4,4-dimethylpentanoic acid
CID 162641870
2-methylbutan-2-amine;propane
CID 91035545
2-methylbutan-2-amine;hydrate
CID 173000674
(4S)-2-methylpentane-2,4-diamine
CID 55284810
2-amino-2-methylpropan-1-ol;carbonic acid
CID 21330274
1-hydroperoxy-2-methylpropan-2-amine
CID 59000383

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3-pentadeuterio-3-deuteriooxy-2-methylpropan-2-amine?
The IUPAC name of 1,1,1,3,3-pentadeuterio-3-deuteriooxy-2-methylpropan-2-amine (CID 131698431) is 1,1,1,3,3-pentadeuterio-3-deuteriooxy-2-methylpropan-2-amine.
What is the SMILES notation for 1,1,1,3,3-pentadeuterio-3-deuteriooxy-2-methylpropan-2-amine?
The canonical SMILES for 1,1,1,3,3-pentadeuterio-3-deuteriooxy-2-methylpropan-2-amine is [2H]OC([2H])([2H])C(C)(N)C([2H])([2H])[2H].
What is the InChIKey of 1,1,1,3,3-pentadeuterio-3-deuteriooxy-2-methylpropan-2-amine?
The InChIKey is CBTVGIZVANVGBH-FXHKVZKDSA-N. The full InChI is InChI=1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3/i1D3,3D2,6D.
What are the key properties of 1,1,1,3,3-pentadeuterio-3-deuteriooxy-2-methylpropan-2-amine?
1,1,1,3,3-pentadeuterio-3-deuteriooxy-2-methylpropan-2-amine has a molecular weight of 95.17 g/mol, XLogP of -0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3-pentadeuterio-3-deuteriooxy-2-methylpropan-2-amine is sourced from PubChem (CID 131698431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).