ethane;(1R,5S)-1-phenyl-3-azabicyclo[3.1.0]hexane

C13H19N — CID 90850243

IUPACethane;(1R,5S)-1-phenyl-3-azabicyclo[3.1.0]hexane
SMILESCC.c1ccc([C@]23CNC[C@H]2C3)cc1
InChIInChI=1S/C11H13N.C2H6/c1-2-4-9(5-3-1)11-6-10(11)7-12-8-11;1-2/h1-5,10,12H,6-8H2;1-2H3/t10-,11+;/m1./s1
InChIKeyJRQJKJBOJGLVFL-DHXVBOOMSA-N
MW189.30 g/mol
LogP2.57
Rot. Bonds1

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

ethane;(1R,5S)-1-phenyl-3-azabicyclo[3.1.0]hexane (PubChem CID 90850243) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is ethane;(1R,5S)-1-phenyl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Nameethane;(1R,5S)-1-phenyl-3-azabicyclo[3.1.0]hexane
PubChem CID90850243
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Nameethane;(1R,5S)-1-phenyl-3-azabicyclo[3.1.0]hexane
SMILESCC.c1ccc([C@]23CNC[C@H]2C3)cc1
InChIInChI=1S/C11H13N.C2H6/c1-2-4-9(5-3-1)11-6-10(11)7-12-8-11;1-2/h1-5,10,12H,6-8H2;1-2H3/t10-,11+;/m1./s1
InChIKeyJRQJKJBOJGLVFL-DHXVBOOMSA-N
XLogP2.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

ethane;1-phenyl-3-azabicyclo[3.1.0]hexane
CID 90902808
ethane;1-phenyl-3-azabicyclo[3.1.0]hexane
CID 90822722
1-(4-phenylphenyl)-3-azabicyclo[3.1.0]hexane
CID 13279027
ethane;1-phenyl-3-azabicyclo[3.2.0]heptane
CID 143290504
(5S)-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane
CID 90840976
1-(4-benzylphenyl)-3-azabicyclo[3.1.0]hexane;hydrochloride
CID 86062450
(1R)-1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexane
CID 143307302
1-phenyl-3-azabicyclo[3.2.0]heptane
CID 84766513
(1S,5R)-1-[4-(1,1-difluoroethyl)phenyl]-3-azabicyclo[3.1.0]hexane
CID 154558007
(1S,5S)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
CID 98043441
1,5-diphenyl-3,7-diazabicyclo[3.3.1]nonan-9-ol
CID 42582087
1-(6-methoxynaphthalen-2-yl)-3-azabicyclo[3.1.0]hexane;hydrochloride
CID 68950658

Frequently Asked Questions

What is the IUPAC name of ethane;(1R,5S)-1-phenyl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of ethane;(1R,5S)-1-phenyl-3-azabicyclo[3.1.0]hexane (CID 90850243) is ethane;(1R,5S)-1-phenyl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for ethane;(1R,5S)-1-phenyl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for ethane;(1R,5S)-1-phenyl-3-azabicyclo[3.1.0]hexane is CC.c1ccc([C@]23CNC[C@H]2C3)cc1.
What is the InChIKey of ethane;(1R,5S)-1-phenyl-3-azabicyclo[3.1.0]hexane?
The InChIKey is JRQJKJBOJGLVFL-DHXVBOOMSA-N. The full InChI is InChI=1S/C11H13N.C2H6/c1-2-4-9(5-3-1)11-6-10(11)7-12-8-11;1-2/h1-5,10,12H,6-8H2;1-2H3/t10-,11+;/m1./s1.
What are the key properties of ethane;(1R,5S)-1-phenyl-3-azabicyclo[3.1.0]hexane?
ethane;(1R,5S)-1-phenyl-3-azabicyclo[3.1.0]hexane has a molecular weight of 189.30 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1R,5S)-1-phenyl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 90850243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).