3,6-ditert-butyl-2,4-dimethyl-3-azabicyclo[3.1.1]heptane

C16H31N — CID 138627504

IUPAC3,6-ditert-butyl-2,4-dimethyl-3-azabicyclo[3.1.1]heptane
SMILESCC1C2CC(C(C)N1C(C)(C)C)C2C(C)(C)C
InChIInChI=1S/C16H31N/c1-10-12-9-13(14(12)15(3,4)5)11(2)17(10)16(6,7)8/h10-14H,9H2,1-8H3
InChIKeyMFECAJMOJQKYFW-UHFFFAOYSA-N
MW237.43 g/mol
LogP4.18
Rot. Bonds

About 3,6-ditert-butyl-2,4-dimethyl-3-azabicyclo[3.1.1]heptane

3,6-ditert-butyl-2,4-dimethyl-3-azabicyclo[3.1.1]heptane (PubChem CID 138627504) has the molecular formula C16H31N and a molecular weight of 237.43 g/mol. Its IUPAC name is 3,6-ditert-butyl-2,4-dimethyl-3-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3,6-ditert-butyl-2,4-dimethyl-3-azabicyclo[3.1.1]heptane
PubChem CID138627504
Molecular FormulaC16H31N
Molecular Weight237.43 g/mol
Exact Mass237.25
IUPAC Name3,6-ditert-butyl-2,4-dimethyl-3-azabicyclo[3.1.1]heptane
SMILESCC1C2CC(C(C)N1C(C)(C)C)C2C(C)(C)C
InChIInChI=1S/C16H31N/c1-10-12-9-13(14(12)15(3,4)5)11(2)17(10)16(6,7)8/h10-14H,9H2,1-8H3
InChIKeyMFECAJMOJQKYFW-UHFFFAOYSA-N
XLogP4.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.43
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2S,6S)-1,4-ditert-butyl-2,6-dimethylpiperidine
CID 164846076
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CID 123885939
3-tert-butyl-6-methyl-3-azabicyclo[3.1.0]hexane;6-tert-butyl-3-methyl-3-azabicyclo[3.1.0]hexane
CID 158420650
N-(4-tert-butyl-2-bicyclo[1.1.1]pentanyl)acetamide
CID 129256410
1-[(2R,3R)-1,5-ditert-butyl-2-methylpyrrolidin-3-yl]-N,N-dimethylmethanamine
CID 155064910
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CID 59523055
1,2,3,4-tetratert-butylcyclobutane
CID 164732302
1-tert-butyl-2-methylaziridine
CID 15557486
2,3-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane
CID 146177033
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CID 59918176
2-tert-butyl-1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 59655988
(2R,3R,4S,5S)-2,3,4,5-tetramethyl-1-(2,3,4-trimethylpentan-3-yl)pyrrolidine
CID 159408272

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-2,4-dimethyl-3-azabicyclo[3.1.1]heptane?
The IUPAC name of 3,6-ditert-butyl-2,4-dimethyl-3-azabicyclo[3.1.1]heptane (CID 138627504) is 3,6-ditert-butyl-2,4-dimethyl-3-azabicyclo[3.1.1]heptane.
What is the SMILES notation for 3,6-ditert-butyl-2,4-dimethyl-3-azabicyclo[3.1.1]heptane?
The canonical SMILES for 3,6-ditert-butyl-2,4-dimethyl-3-azabicyclo[3.1.1]heptane is CC1C2CC(C(C)N1C(C)(C)C)C2C(C)(C)C.
What is the InChIKey of 3,6-ditert-butyl-2,4-dimethyl-3-azabicyclo[3.1.1]heptane?
The InChIKey is MFECAJMOJQKYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N/c1-10-12-9-13(14(12)15(3,4)5)11(2)17(10)16(6,7)8/h10-14H,9H2,1-8H3.
What are the key properties of 3,6-ditert-butyl-2,4-dimethyl-3-azabicyclo[3.1.1]heptane?
3,6-ditert-butyl-2,4-dimethyl-3-azabicyclo[3.1.1]heptane has a molecular weight of 237.43 g/mol, XLogP of 4.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-2,4-dimethyl-3-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 138627504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).