2-tert-butyl-3-phenyl-2-azabicyclo[2.2.1]heptane

C16H23N — CID 157105179

IUPAC2-tert-butyl-3-phenyl-2-azabicyclo[2.2.1]heptane
SMILESCC(C)(C)N1C2CCC(C2)C1c1ccccc1
InChIInChI=1S/C16H23N/c1-16(2,3)17-14-10-9-13(11-14)15(17)12-7-5-4-6-8-12/h4-8,13-15H,9-11H2,1-3H3
InChIKeyJQARGYUIKJGBBS-UHFFFAOYSA-N
MW229.37 g/mol
LogP4.01
Rot. Bonds1

About 2-tert-butyl-3-phenyl-2-azabicyclo[2.2.1]heptane

2-tert-butyl-3-phenyl-2-azabicyclo[2.2.1]heptane (PubChem CID 157105179) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is 2-tert-butyl-3-phenyl-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-tert-butyl-3-phenyl-2-azabicyclo[2.2.1]heptane
PubChem CID157105179
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC Name2-tert-butyl-3-phenyl-2-azabicyclo[2.2.1]heptane
SMILESCC(C)(C)N1C2CCC(C2)C1c1ccccc1
InChIInChI=1S/C16H23N/c1-16(2,3)17-14-10-9-13(11-14)15(17)12-7-5-4-6-8-12/h4-8,13-15H,9-11H2,1-3H3
InChIKeyJQARGYUIKJGBBS-UHFFFAOYSA-N
XLogP4.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1S)-1-[(2R,3R)-1-tert-butyl-3-phenylaziridin-2-yl]-2-methylpropan-1-ol
CID 139039673
1-tert-butyl-2-phenylazetidin-3-amine
CID 86115793
1-[(2S,3R)-2,3-diphenylaziridin-1-yl]-2,2-dimethylpropan-1-one
CID 14925845
(1S,2S,4R,5R)-3-methylsulfinyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonane
CID 132777133
bicyclo[2.2.0]hexane;tert-butylbenzene
CID 174393348
3,4-ditert-butyl-2-phenyl-1,3-thiazolidine
CID 70865831
(3R,4S)-1-tert-butyl-3,4-diphenylazetidin-2-one
CID 135070728
[(1S,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-3-yl]methanol
CID 102488734
[(1R,3S,4S)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-3-yl]methanol
CID 25324057
1-tert-butyl-2-[4-(cyclopentylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylic acid
CID 174212146
[(1S,3R,4R)-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-diphenylphosphane
CID 102182732
2,6-diphenyl-3,7-bis[(1S)-1-phenylethyl]-3,7-diazabicyclo[3.3.1]nonane
CID 102515555

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-phenyl-2-azabicyclo[2.2.1]heptane?
The IUPAC name of 2-tert-butyl-3-phenyl-2-azabicyclo[2.2.1]heptane (CID 157105179) is 2-tert-butyl-3-phenyl-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-tert-butyl-3-phenyl-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for 2-tert-butyl-3-phenyl-2-azabicyclo[2.2.1]heptane is CC(C)(C)N1C2CCC(C2)C1c1ccccc1.
What is the InChIKey of 2-tert-butyl-3-phenyl-2-azabicyclo[2.2.1]heptane?
The InChIKey is JQARGYUIKJGBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N/c1-16(2,3)17-14-10-9-13(11-14)15(17)12-7-5-4-6-8-12/h4-8,13-15H,9-11H2,1-3H3.
What are the key properties of 2-tert-butyl-3-phenyl-2-azabicyclo[2.2.1]heptane?
2-tert-butyl-3-phenyl-2-azabicyclo[2.2.1]heptane has a molecular weight of 229.37 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-phenyl-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 157105179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).