6-propan-2-yl-3-(trideuteriomethyl)-3,6-diazabicyclo[3.1.1]heptane

C9H18N2 — CID 170689591

IUPAC6-propan-2-yl-3-(trideuteriomethyl)-3,6-diazabicyclo[3.1.1]heptane
SMILES[2H]C([2H])([2H])N1CC2CC(C1)N2C(C)C
InChIInChI=1S/C9H18N2/c1-7(2)11-8-4-9(11)6-10(3)5-8/h7-9H,4-6H2,1-3H3/i3D3
InChIKeyIRHZXSQQBVIKBQ-HPRDVNIFSA-N
MW157.28 g/mol
LogP0.78
Rot. Bonds2

About 6-propan-2-yl-3-(trideuteriomethyl)-3,6-diazabicyclo[3.1.1]heptane

6-propan-2-yl-3-(trideuteriomethyl)-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 170689591) has the molecular formula C9H18N2 and a molecular weight of 157.28 g/mol. Its IUPAC name is 6-propan-2-yl-3-(trideuteriomethyl)-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name6-propan-2-yl-3-(trideuteriomethyl)-3,6-diazabicyclo[3.1.1]heptane
PubChem CID170689591
Molecular FormulaC9H18N2
Molecular Weight157.28 g/mol
Exact Mass157.17
IUPAC Name6-propan-2-yl-3-(trideuteriomethyl)-3,6-diazabicyclo[3.1.1]heptane
SMILES[2H]C([2H])([2H])N1CC2CC(C1)N2C(C)C
InChIInChI=1S/C9H18N2/c1-7(2)11-8-4-9(11)6-10(3)5-8/h7-9H,4-6H2,1-3H3/i3D3
InChIKeyIRHZXSQQBVIKBQ-HPRDVNIFSA-N
XLogP0.78
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.28
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5R)-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-3-amine
CID 155418933
3-methyl-6-propan-2-yl-6-azabicyclo[3.1.1]heptane
CID 147755667
ethane;3-methyl-6-propan-2-yl-6-azabicyclo[3.1.1]heptane
CID 166462217
6-propan-2-yl-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
CID 169176377
ethane;(6-propan-2-yl-6-azabicyclo[3.1.1]heptan-3-yl)phosphane
CID 177325541
3-butan-2-yl-6-propan-2-yl-6-azabicyclo[3.1.1]heptane
CID 154672226
piperazin-1-yl-(6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone
CID 156836676
8-propan-2-yl-3λ6-thia-8-azabicyclo[3.2.1]octane 3,3-dioxide
CID 146188761
10-propan-2-yl-10-azabicyclo[4.3.1]decane
CID 58967881
8,10-di(propan-2-yl)-10-azabicyclo[4.3.1]decane
CID 59450891
7,9-di(propan-2-yl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane
CID 146275691
(5R)-9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-amine
CID 162446493

Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-3-(trideuteriomethyl)-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 6-propan-2-yl-3-(trideuteriomethyl)-3,6-diazabicyclo[3.1.1]heptane (CID 170689591) is 6-propan-2-yl-3-(trideuteriomethyl)-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 6-propan-2-yl-3-(trideuteriomethyl)-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 6-propan-2-yl-3-(trideuteriomethyl)-3,6-diazabicyclo[3.1.1]heptane is [2H]C([2H])([2H])N1CC2CC(C1)N2C(C)C.
What is the InChIKey of 6-propan-2-yl-3-(trideuteriomethyl)-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is IRHZXSQQBVIKBQ-HPRDVNIFSA-N. The full InChI is InChI=1S/C9H18N2/c1-7(2)11-8-4-9(11)6-10(3)5-8/h7-9H,4-6H2,1-3H3/i3D3.
What are the key properties of 6-propan-2-yl-3-(trideuteriomethyl)-3,6-diazabicyclo[3.1.1]heptane?
6-propan-2-yl-3-(trideuteriomethyl)-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 157.28 g/mol, XLogP of 0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-3-(trideuteriomethyl)-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 170689591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).