(1R,2S,5S)-3-benzyl-2-phenyl-3-azabicyclo[3.1.0]hexane

C18H19N — CID 10857864

IUPAC(1R,2S,5S)-3-benzyl-2-phenyl-3-azabicyclo[3.1.0]hexane
SMILESc1ccc(CN2C[C@H]3C[C@H]3[C@H]2c2ccccc2)cc1
InChIInChI=1S/C18H19N/c1-3-7-14(8-4-1)12-19-13-16-11-17(16)18(19)15-9-5-2-6-10-15/h1-10,16-18H,11-13H2/t16-,17-,18-/m1/s1
InChIKeyDHOPBHLIFPDUSN-KZNAEPCWSA-N
MW249.36 g/mol
LogP3.88
Rot. Bonds3

About (1R,2S,5S)-3-benzyl-2-phenyl-3-azabicyclo[3.1.0]hexane

(1R,2S,5S)-3-benzyl-2-phenyl-3-azabicyclo[3.1.0]hexane (PubChem CID 10857864) has the molecular formula C18H19N and a molecular weight of 249.36 g/mol. Its IUPAC name is (1R,2S,5S)-3-benzyl-2-phenyl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,2S,5S)-3-benzyl-2-phenyl-3-azabicyclo[3.1.0]hexane
PubChem CID10857864
Molecular FormulaC18H19N
Molecular Weight249.36 g/mol
Exact Mass249.15
IUPAC Name(1R,2S,5S)-3-benzyl-2-phenyl-3-azabicyclo[3.1.0]hexane
SMILESc1ccc(CN2C[C@H]3C[C@H]3[C@H]2c2ccccc2)cc1
InChIInChI=1S/C18H19N/c1-3-7-14(8-4-1)12-19-13-16-11-17(16)18(19)15-9-5-2-6-10-15/h1-10,16-18H,11-13H2/t16-,17-,18-/m1/s1
InChIKeyDHOPBHLIFPDUSN-KZNAEPCWSA-N
XLogP3.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[(2S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-2-yl]methanamine
CID 90065591
(1S,2S,5R)-3-benzyl-2-(3-chloropropyl)-3-azabicyclo[3.1.0]hexane
CID 164675319
(3-benzyl-3-azabicyclo[3.1.0]hexan-2-yl)methanol;ethanol
CID 67789671
5-benzyl-4-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 121205281
3-benzyl-6-phenyl-3-azabicyclo[3.2.0]heptane
CID 19963621
(1R,4R,5R)-2-benzyl-5-iodo-2-azabicyclo[2.1.1]hexane
CID 44519577
2-benzyl-2-azabicyclo[2.1.1]hexan-5-amine
CID 130023473
(3aS,4R,6aS)-5-benzyl-2-methyl-4-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 129497308
[(1S,2R,5R,6R,7R)-3-benzyl-2-phenyl-7-pyrrolidin-1-yl-3-azabicyclo[3.2.0]heptan-6-yl]methanol
CID 46850464
3,6-dibenzyl-3,6-diazabicyclo[3.2.0]heptane
CID 134073287
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
2-benzyl-7-methyl-2-azabicyclo[2.2.1]heptan-6-ol
CID 58099616

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-benzyl-2-phenyl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1R,2S,5S)-3-benzyl-2-phenyl-3-azabicyclo[3.1.0]hexane (CID 10857864) is (1R,2S,5S)-3-benzyl-2-phenyl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,2S,5S)-3-benzyl-2-phenyl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,2S,5S)-3-benzyl-2-phenyl-3-azabicyclo[3.1.0]hexane is c1ccc(CN2C[C@H]3C[C@H]3[C@H]2c2ccccc2)cc1.
What is the InChIKey of (1R,2S,5S)-3-benzyl-2-phenyl-3-azabicyclo[3.1.0]hexane?
The InChIKey is DHOPBHLIFPDUSN-KZNAEPCWSA-N. The full InChI is InChI=1S/C18H19N/c1-3-7-14(8-4-1)12-19-13-16-11-17(16)18(19)15-9-5-2-6-10-15/h1-10,16-18H,11-13H2/t16-,17-,18-/m1/s1.
What are the key properties of (1R,2S,5S)-3-benzyl-2-phenyl-3-azabicyclo[3.1.0]hexane?
(1R,2S,5S)-3-benzyl-2-phenyl-3-azabicyclo[3.1.0]hexane has a molecular weight of 249.36 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-benzyl-2-phenyl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 10857864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).