3-tert-butyl-6-methyl-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;2-methyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane

C50H100N10 — CID 159260360

IUPAC3-tert-butyl-6-methyl-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;2-methyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane
SMILESCC(C)N1C2CC1CN(C)C2.CC(C)N1CC2CC1CN2C.CN1C2CC1CN(C(C)(C)C)C2.CN1C2CCC1CN(C(C)(C)C)C2.CN1CC2CCC(C1)N2C(C)(C)C
InChIInChI=1S/2C11H22N2.C10H20N2.2C9H18N2/c1-11(2,3)13-7-9-5-6-10(8-13)12(9)4;1-11(2,3)13-9-5-6-10(13)8-12(4)7-9;1-10(2,3)12-6-8-5-9(7-12)11(8)4;1-7(2)11-6-8-4-9(11)5-10(8)3;1-7(2)11-8-4-9(11)6-10(3)5-8/h2*9-10H,5-8H2,1-4H3;8-9H,5-7H2,1-4H3;2*7-9H,4-6H2,1-3H3
InChIKeyKWKSXGGKZVJIML-UHFFFAOYSA-N
MW841.42 g/mol
LogP5.87
Rot. Bonds2

About 3-tert-butyl-6-methyl-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;2-methyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane

3-tert-butyl-6-methyl-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;2-methyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 159260360) has the molecular formula C50H100N10 and a molecular weight of 841.42 g/mol. Its IUPAC name is 3-tert-butyl-6-methyl-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;2-methyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-tert-butyl-6-methyl-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;2-methyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane
PubChem CID159260360
Molecular FormulaC50H100N10
Molecular Weight841.42 g/mol
Exact Mass840.81
IUPAC Name3-tert-butyl-6-methyl-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;2-methyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane
SMILESCC(C)N1C2CC1CN(C)C2.CC(C)N1CC2CC1CN2C.CN1C2CC1CN(C(C)(C)C)C2.CN1C2CCC1CN(C(C)(C)C)C2.CN1CC2CCC(C1)N2C(C)(C)C
InChIInChI=1S/2C11H22N2.C10H20N2.2C9H18N2/c1-11(2,3)13-7-9-5-6-10(8-13)12(9)4;1-11(2,3)13-9-5-6-10(13)8-12(4)7-9;1-10(2,3)12-6-8-5-9(7-12)11(8)4;1-7(2)11-6-8-4-9(11)5-10(8)3;1-7(2)11-8-4-9(11)6-10(3)5-8/h2*9-10H,5-8H2,1-4H3;8-9H,5-7H2,1-4H3;2*7-9H,4-6H2,1-3H3
InChIKeyKWKSXGGKZVJIML-UHFFFAOYSA-N
XLogP5.87
TPSA32.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.42
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-tert-butyl-6-methyl-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;2-methyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane with MolForge

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Related Compounds

N-(azepan-4-ylmethyl)-N-methylpropan-2-amine;N-(azepan-4-ylmethyl)propan-2-amine;bis(N-(azetidin-3-ylmethyl)propan-2-amine);N-ethyl-N-propan-2-ylazepan-4-amine;N-ethyl-N-propan-2-ylazetidin-3-amine;N-ethyl-N-propan-2-ylpiperidin-4-amine;N-ethyl-N-propan-2-ylpyrrolidin-3-amine;methane;N-methyl-N-(piperidin-4-ylmethyl)propan-2-amine;N-methyl-N-propan-2-ylazepan-4-amine;N-methyl-N-propan-2-ylazetidin-3-amine;N-methyl-N-propan-2-ylpiperidin-4-amine;N-methyl-N-propan-2-ylpyrrolidin-3-amine;N-(piperidin-4-ylmethyl)propan-2-amine;N-propan-2-ylazepan-4-amine;N-propan-2-ylazetidin-3-amine;N-propan-2-ylpiperidin-4-amine;N-propan-2-ylpyrrolidin-3-amine;bis(N-(pyrrolidin-3-ylmethyl)propan-2-amine)
CID 157642509
N-(azepan-4-ylmethyl)-N-methylpropan-2-amine;N-(azepan-4-ylmethyl)propan-2-amine;N-(azetidin-3-ylmethyl)-N-methylpropan-2-amine;N-(azetidin-3-ylmethyl)propan-2-amine;N-ethyl-N-propan-2-ylazepan-4-amine;N-ethyl-N-propan-2-ylazetidin-3-amine;N-ethyl-N-propan-2-ylpiperidin-4-amine;N-ethyl-N-propan-2-ylpyrrolidin-3-amine;N-methyl-N-(piperidin-4-ylmethyl)propan-2-amine;N-methyl-N-propan-2-ylazepan-4-amine;N-methyl-N-propan-2-ylazetidin-3-amine;N-methyl-N-propan-2-ylpiperidin-4-amine;N-methyl-N-propan-2-ylpyrrolidin-3-amine;N-methyl-N-(pyrrolidin-3-ylmethyl)propan-2-amine;molecular hydrogen;N-(piperidin-4-ylmethyl)propan-2-amine;N-propan-2-ylazepan-4-amine;N-propan-2-ylazetidin-3-amine;N-propan-2-ylpiperidin-4-amine;N-propan-2-ylpyrrolidin-3-amine;N-(pyrrolidin-3-ylmethyl)propan-2-amine
CID 159663200
Carbanide;bis(2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane);bis(3,6-dimethyl-3,6-diazabicyclo[3.1.1]heptane);bis(3,8-dimethyl-3,8-diazabicyclo[3.2.1]octane);bis(tungsten(2+))
CID 159714210
2,2-dimethyl-1,4-di(propan-2-yl)piperazine;bis((1S,5R)-3,8-di(propan-2-yl)-3,8-diazabicyclo[3.2.1]octane);2,7-di(propan-2-yl)-2,7-diazaspiro[3.4]octane;(2S)-1,4-di(propan-2-yl)piperazine-2-carbonitrile;(3S)-1,3-di(propan-2-yl)pyrrolidine;(2S)-2-methyl-1,4-di(propan-2-yl)piperazine
CID 160020381
1,4-Di(propan-2-yl)azepane;1,3-di(propan-2-yl)azetidine;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;3,8-di(propan-2-yl)-3,8-diazabicyclo[3.2.1]octane;1,4-di(propan-2-yl)-1,4-diazepane;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine
CID 160115786
3-Tert-butyl-8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.2]octane;3,8-di(propan-2-yl)-3,8-diazabicyclo[3.2.1]octane
CID 160598494
Bis(2-ethyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane);3-ethyl-6-methyl-3,6-diazabicyclo[3.1.1]heptane;6-ethyl-3-methyl-3,6-diazabicyclo[3.1.1]heptane
CID 160879752
2-Methyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane;6-methyl-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane;3-methyl-8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;8-methyl-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
CID 161038156
(1S,5R)-8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;1-tert-butylpyrrolidine;carbanide;ethane;(2S)-2-methyl-1-propan-2-ylpiperazin-4-ide;(1S,4S)-2-propan-2-yl-2-aza-5-azanidabicyclo[2.2.1]heptane;1-propan-2-ylpiperazin-4-ide;1-propan-2-ylpiperidine;tetrakis(yttrium)
CID 161053301
2,2-dimethyl-1,4-di(propan-2-yl)piperazine;(1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;(1R,5S)-3,6-di(propan-2-yl)-3,6-diazabicyclo[3.2.0]heptane;(1S,5R)-3,8-di(propan-2-yl)-3,8-diazabicyclo[3.2.1]octane;2,7-di(propan-2-yl)-2,7-diazaspiro[3.4]octane;1,4-di(propan-2-yl)-1,4-diazepane;1,4-di(propan-2-yl)piperazine;(2S)-1,4-di(propan-2-yl)piperazine-2-carbonitrile;(3R)-1,3-di(propan-2-yl)pyrrolidine;(3S)-1,3-di(propan-2-yl)pyrrolidine;(2R)-2-ethyl-1,4-di(propan-2-yl)piperazine;(2R)-2-methyl-1,4-di(propan-2-yl)-1,4-diazepane;(2R)-2-methyl-1,4-di(propan-2-yl)piperazine;(2S)-2-methyl-1,4-di(propan-2-yl)piperazine
CID 161159996
Tetrakis(3,6-diethyl-3,6-diazabicyclo[3.1.1]heptane);tetrakis(3,8-diethyl-3,8-diazabicyclo[3.2.1]octane);bis(1,4-diethyl-2-methylpiperazine);tetrakis(1,4-diethylpiperazine)
CID 161452020
2,5-Di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;3,6-di(propan-2-yl)-3,6-diazabicyclo[3.1.1]heptane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.2]octane;2,6-di(propan-2-yl)-2,6-diazabicyclo[3.2.1]octane;3,6-di(propan-2-yl)-3,6-diazabicyclo[3.2.1]octane;3,8-di(propan-2-yl)-3,8-diazabicyclo[3.2.1]octane
CID 161736037

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-methyl-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;2-methyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-tert-butyl-6-methyl-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;2-methyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane (CID 159260360) is 3-tert-butyl-6-methyl-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;2-methyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-tert-butyl-6-methyl-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;2-methyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-tert-butyl-6-methyl-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;2-methyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane is CC(C)N1C2CC1CN(C)C2.CC(C)N1CC2CC1CN2C.CN1C2CC1CN(C(C)(C)C)C2.CN1C2CCC1CN(C(C)(C)C)C2.CN1CC2CCC(C1)N2C(C)(C)C.
What is the InChIKey of 3-tert-butyl-6-methyl-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;2-methyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is KWKSXGGKZVJIML-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H22N2.C10H20N2.2C9H18N2/c1-11(2,3)13-7-9-5-6-10(8-13)12(9)4;1-11(2,3)13-9-5-6-10(13)8-12(4)7-9;1-10(2,3)12-6-8-5-9(7-12)11(8)4;1-7(2)11-6-8-4-9(11)5-10(8)3;1-7(2)11-8-4-9(11)6-10(3)5-8/h2*9-10H,5-8H2,1-4H3;8-9H,5-7H2,1-4H3;2*7-9H,4-6H2,1-3H3.
What are the key properties of 3-tert-butyl-6-methyl-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;2-methyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane?
3-tert-butyl-6-methyl-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;2-methyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 841.42 g/mol, XLogP of 5.87, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-methyl-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;2-methyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 159260360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).