3-tert-butyl-6-propan-2-yl-3-azabicyclo[3.1.1]heptan-6-amine;3-tert-butyl-6-propan-2-yl-3-azabicyclo[3.1.1]heptane

C26H51N3 — CID 167633131

IUPAC3-tert-butyl-6-propan-2-yl-3-azabicyclo[3.1.1]heptan-6-amine;3-tert-butyl-6-propan-2-yl-3-azabicyclo[3.1.1]heptane
SMILESCC(C)C1(N)C2CC1CN(C(C)(C)C)C2.CC(C)C1C2CC1CN(C(C)(C)C)C2
InChIInChI=1S/C13H26N2.C13H25N/c1-9(2)13(14)10-6-11(13)8-15(7-10)12(3,4)5;1-9(2)12-10-6-11(12)8-14(7-10)13(3,4)5/h9-11H,6-8,14H2,1-5H3;9-12H,6-8H2,1-5H3
InChIKeyOCAIAOJQIFRAGZ-UHFFFAOYSA-N
MW405.72 g/mol
LogP5.10
Rot. Bonds2

About 3-tert-butyl-6-propan-2-yl-3-azabicyclo[3.1.1]heptan-6-amine;3-tert-butyl-6-propan-2-yl-3-azabicyclo[3.1.1]heptane

3-tert-butyl-6-propan-2-yl-3-azabicyclo[3.1.1]heptan-6-amine;3-tert-butyl-6-propan-2-yl-3-azabicyclo[3.1.1]heptane (PubChem CID 167633131) has the molecular formula C26H51N3 and a molecular weight of 405.72 g/mol. Its IUPAC name is 3-tert-butyl-6-propan-2-yl-3-azabicyclo[3.1.1]heptan-6-amine;3-tert-butyl-6-propan-2-yl-3-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-tert-butyl-6-propan-2-yl-3-azabicyclo[3.1.1]heptan-6-amine;3-tert-butyl-6-propan-2-yl-3-azabicyclo[3.1.1]heptane
PubChem CID167633131
Molecular FormulaC26H51N3
Molecular Weight405.72 g/mol
Exact Mass405.41
IUPAC Name3-tert-butyl-6-propan-2-yl-3-azabicyclo[3.1.1]heptan-6-amine;3-tert-butyl-6-propan-2-yl-3-azabicyclo[3.1.1]heptane
SMILESCC(C)C1(N)C2CC1CN(C(C)(C)C)C2.CC(C)C1C2CC1CN(C(C)(C)C)C2
InChIInChI=1S/C13H26N2.C13H25N/c1-9(2)13(14)10-6-11(13)8-15(7-10)12(3,4)5;1-9(2)12-10-6-11(12)8-14(7-10)13(3,4)5/h9-11H,6-8,14H2,1-5H3;9-12H,6-8H2,1-5H3
InChIKeyOCAIAOJQIFRAGZ-UHFFFAOYSA-N
XLogP5.10
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.72
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-tert-butyl-6-propan-2-yl-3-azabicyclo[3.1.1]heptan-6-amine;3-tert-butyl-6-propan-2-yl-3-azabicyclo[3.1.1]heptane with MolForge

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Related Compounds

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CID 174199616
3-tert-butyl-6-propan-2-yl-3-azabicyclo[4.1.0]heptane
CID 166020567
2-tert-butyl-5-(3-tert-butylazetidin-1-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 166559649
(3aR,7aS)-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 58968201
7,9-ditert-butyl-3-oxa-7-azabicyclo[3.3.1]nonane
CID 166559685
1,3,5-tritert-butylpiperidine
CID 118013533
(3aR,6aS)-5-tert-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 90292242
5-tert-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 22943643
5-tert-butyl-2-(1-cyclopropylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 155451610
5-tert-butyl-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
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1-tert-butylpyrrolidine-3,4-diamine
CID 89335821

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-propan-2-yl-3-azabicyclo[3.1.1]heptan-6-amine;3-tert-butyl-6-propan-2-yl-3-azabicyclo[3.1.1]heptane?
The IUPAC name of 3-tert-butyl-6-propan-2-yl-3-azabicyclo[3.1.1]heptan-6-amine;3-tert-butyl-6-propan-2-yl-3-azabicyclo[3.1.1]heptane (CID 167633131) is 3-tert-butyl-6-propan-2-yl-3-azabicyclo[3.1.1]heptan-6-amine;3-tert-butyl-6-propan-2-yl-3-azabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-tert-butyl-6-propan-2-yl-3-azabicyclo[3.1.1]heptan-6-amine;3-tert-butyl-6-propan-2-yl-3-azabicyclo[3.1.1]heptane?
The canonical SMILES for 3-tert-butyl-6-propan-2-yl-3-azabicyclo[3.1.1]heptan-6-amine;3-tert-butyl-6-propan-2-yl-3-azabicyclo[3.1.1]heptane is CC(C)C1(N)C2CC1CN(C(C)(C)C)C2.CC(C)C1C2CC1CN(C(C)(C)C)C2.
What is the InChIKey of 3-tert-butyl-6-propan-2-yl-3-azabicyclo[3.1.1]heptan-6-amine;3-tert-butyl-6-propan-2-yl-3-azabicyclo[3.1.1]heptane?
The InChIKey is OCAIAOJQIFRAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2.C13H25N/c1-9(2)13(14)10-6-11(13)8-15(7-10)12(3,4)5;1-9(2)12-10-6-11(12)8-14(7-10)13(3,4)5/h9-11H,6-8,14H2,1-5H3;9-12H,6-8H2,1-5H3.
What are the key properties of 3-tert-butyl-6-propan-2-yl-3-azabicyclo[3.1.1]heptan-6-amine;3-tert-butyl-6-propan-2-yl-3-azabicyclo[3.1.1]heptane?
3-tert-butyl-6-propan-2-yl-3-azabicyclo[3.1.1]heptan-6-amine;3-tert-butyl-6-propan-2-yl-3-azabicyclo[3.1.1]heptane has a molecular weight of 405.72 g/mol, XLogP of 5.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-propan-2-yl-3-azabicyclo[3.1.1]heptan-6-amine;3-tert-butyl-6-propan-2-yl-3-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 167633131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).