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

C12H15N — CID 98048046

IUPAC(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
SMILESc1ccc(CN2C[C@H]3C[C@@H]3C2)cc1
InChIInChI=1S/C12H15N/c1-2-4-10(5-3-1)7-13-8-11-6-12(11)9-13/h1-5,11-12H,6-9H2/t11-,12-/m1/s1
InChIKeyOQEHGZOASMRNJW-VXGBXAGGSA-N
MW173.26 g/mol
LogP2.14
Rot. Bonds2

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

(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane (PubChem CID 98048046) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is (1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
PubChem CID98048046
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
SMILESc1ccc(CN2C[C@H]3C[C@@H]3C2)cc1
InChIInChI=1S/C12H15N/c1-2-4-10(5-3-1)7-13-8-11-6-12(11)9-13/h1-5,11-12H,6-9H2/t11-,12-/m1/s1
InChIKeyOQEHGZOASMRNJW-VXGBXAGGSA-N
XLogP2.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
3-benzyl-3-azabicyclo[3.1.1]heptan-6-amine;dihydrochloride
CID 154704150
(1S,5S)-3-benzyl-3-azabicyclo[3.1.1]heptane-6-carboxylic acid
CID 98105075
3-azabicyclo[3.1.0]hexane;3-benzyl-3-azabicyclo[3.1.0]hexane;methanol;hydrochloride
CID 160557029
(3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium
CID 51614151
3-benzyl-6-(2,5-dimethylpyrrol-1-yl)-3-azabicyclo[3.1.1]heptane
CID 130815126
(1S,5S)-3-benzyl-3-azabicyclo[3.2.1]octan-8-ol
CID 24823154
(1R,5R,6S,7R)-3-benzyl-7-(hydroxymethyl)-3-azabicyclo[3.2.1]octan-6-ol
CID 167380998
4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)aniline
CID 83817821
3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexane
CID 91139311
(1S,5S)-3-benzyl-3,6-diazabicyclo[3.1.1]heptane
CID 98061344
3,6-dibenzyl-3,6-diazabicyclo[3.2.0]heptane
CID 134073287

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane (CID 98048046) is (1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane is c1ccc(CN2C[C@H]3C[C@@H]3C2)cc1.
What is the InChIKey of (1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane?
The InChIKey is OQEHGZOASMRNJW-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H15N/c1-2-4-10(5-3-1)7-13-8-11-6-12(11)9-13/h1-5,11-12H,6-9H2/t11-,12-/m1/s1.
What are the key properties of (1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane?
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane has a molecular weight of 173.26 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 98048046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).