3,5-bis(trideuterio(113C)methyl)adamantan-1-amine

C12H21N — CID 76973383

IUPAC3,5-bis(trideuterio(113C)methyl)adamantan-1-amine
SMILES[2H][13C]([2H])([2H])C12CC3CC(N)(C1)CC([13C]([2H])([2H])[2H])(C3)C2
InChIInChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3/i1+1D3,2+1D3
InChIKeyBUGYDGFZZOZRHP-KLFIIISESA-N
MW187.33 g/mol
LogP2.69
Rot. Bonds2

About 3,5-bis(trideuterio(113C)methyl)adamantan-1-amine

3,5-bis(trideuterio(113C)methyl)adamantan-1-amine (PubChem CID 76973383) has the molecular formula C12H21N and a molecular weight of 187.33 g/mol. Its IUPAC name is 3,5-bis(trideuterio(113C)methyl)adamantan-1-amine.

Molecular Properties

Compound Name3,5-bis(trideuterio(113C)methyl)adamantan-1-amine
PubChem CID76973383
Molecular FormulaC12H21N
Molecular Weight187.33 g/mol
Exact Mass187.21
IUPAC Name3,5-bis(trideuterio(113C)methyl)adamantan-1-amine
SMILES[2H][13C]([2H])([2H])C12CC3CC(N)(C1)CC([13C]([2H])([2H])[2H])(C3)C2
InChIInChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3/i1+1D3,2+1D3
InChIKeyBUGYDGFZZOZRHP-KLFIIISESA-N
XLogP2.69
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.33
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(trideuterio(113C)methyl)adamantan-1-amine?
The IUPAC name of 3,5-bis(trideuterio(113C)methyl)adamantan-1-amine (CID 76973383) is 3,5-bis(trideuterio(113C)methyl)adamantan-1-amine.
What is the SMILES notation for 3,5-bis(trideuterio(113C)methyl)adamantan-1-amine?
The canonical SMILES for 3,5-bis(trideuterio(113C)methyl)adamantan-1-amine is [2H][13C]([2H])([2H])C12CC3CC(N)(C1)CC([13C]([2H])([2H])[2H])(C3)C2.
What is the InChIKey of 3,5-bis(trideuterio(113C)methyl)adamantan-1-amine?
The InChIKey is BUGYDGFZZOZRHP-KLFIIISESA-N. The full InChI is InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3/i1+1D3,2+1D3.
What are the key properties of 3,5-bis(trideuterio(113C)methyl)adamantan-1-amine?
3,5-bis(trideuterio(113C)methyl)adamantan-1-amine has a molecular weight of 187.33 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(trideuterio(113C)methyl)adamantan-1-amine is sourced from PubChem (CID 76973383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).