3-azabicyclo[3.1.0]hexane;3-benzyl-3-azabicyclo[3.1.0]hexane;methanol;hydrochloride

C18H29ClN2O — CID 160557029

IUPAC3-azabicyclo[3.1.0]hexane;3-benzyl-3-azabicyclo[3.1.0]hexane;methanol;hydrochloride
SMILESC1NCC2CC12.CO.Cl.c1ccc(CN2CC3CC3C2)cc1
InChIInChI=1S/C12H15N.C5H9N.CH4O.ClH/c1-2-4-10(5-3-1)7-13-8-11-6-12(11)9-13;1-4-2-6-3-5(1)4;1-2;/h1-5,11-12H,6-9H2;4-6H,1-3H2;2H,1H3;1H
InChIKeyZDOHIKNJWVAMQS-UHFFFAOYSA-N
MW324.90 g/mol
LogP2.39
Rot. Bonds2

About 3-azabicyclo[3.1.0]hexane;3-benzyl-3-azabicyclo[3.1.0]hexane;methanol;hydrochloride

3-azabicyclo[3.1.0]hexane;3-benzyl-3-azabicyclo[3.1.0]hexane;methanol;hydrochloride (PubChem CID 160557029) has the molecular formula C18H29ClN2O and a molecular weight of 324.90 g/mol. Its IUPAC name is 3-azabicyclo[3.1.0]hexane;3-benzyl-3-azabicyclo[3.1.0]hexane;methanol;hydrochloride.

Molecular Properties

Compound Name3-azabicyclo[3.1.0]hexane;3-benzyl-3-azabicyclo[3.1.0]hexane;methanol;hydrochloride
PubChem CID160557029
Molecular FormulaC18H29ClN2O
Molecular Weight324.90 g/mol
Exact Mass324.20
IUPAC Name3-azabicyclo[3.1.0]hexane;3-benzyl-3-azabicyclo[3.1.0]hexane;methanol;hydrochloride
SMILESC1NCC2CC12.CO.Cl.c1ccc(CN2CC3CC3C2)cc1
InChIInChI=1S/C12H15N.C5H9N.CH4O.ClH/c1-2-4-10(5-3-1)7-13-8-11-6-12(11)9-13;1-4-2-6-3-5(1)4;1-2;/h1-5,11-12H,6-9H2;4-6H,1-3H2;2H,1H3;1H
InChIKeyZDOHIKNJWVAMQS-UHFFFAOYSA-N
XLogP2.39
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.90
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-azabicyclo[3.1.0]hexane;3-benzyl-3-azabicyclo[3.1.0]hexane;methanol;hydrochloride with MolForge

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Related Compounds

(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
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-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
(3aR,6aS)-5-[(4-methylsulfanylphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660835
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
5-benzyl-3-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 155891245
(1S,5S)-3-benzyl-3,6-diazabicyclo[3.1.1]heptane
CID 98061344
3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexane
CID 91139311
5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60971520

Frequently Asked Questions

What is the IUPAC name of 3-azabicyclo[3.1.0]hexane;3-benzyl-3-azabicyclo[3.1.0]hexane;methanol;hydrochloride?
The IUPAC name of 3-azabicyclo[3.1.0]hexane;3-benzyl-3-azabicyclo[3.1.0]hexane;methanol;hydrochloride (CID 160557029) is 3-azabicyclo[3.1.0]hexane;3-benzyl-3-azabicyclo[3.1.0]hexane;methanol;hydrochloride.
What is the SMILES notation for 3-azabicyclo[3.1.0]hexane;3-benzyl-3-azabicyclo[3.1.0]hexane;methanol;hydrochloride?
The canonical SMILES for 3-azabicyclo[3.1.0]hexane;3-benzyl-3-azabicyclo[3.1.0]hexane;methanol;hydrochloride is C1NCC2CC12.CO.Cl.c1ccc(CN2CC3CC3C2)cc1.
What is the InChIKey of 3-azabicyclo[3.1.0]hexane;3-benzyl-3-azabicyclo[3.1.0]hexane;methanol;hydrochloride?
The InChIKey is ZDOHIKNJWVAMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N.C5H9N.CH4O.ClH/c1-2-4-10(5-3-1)7-13-8-11-6-12(11)9-13;1-4-2-6-3-5(1)4;1-2;/h1-5,11-12H,6-9H2;4-6H,1-3H2;2H,1H3;1H.
What are the key properties of 3-azabicyclo[3.1.0]hexane;3-benzyl-3-azabicyclo[3.1.0]hexane;methanol;hydrochloride?
3-azabicyclo[3.1.0]hexane;3-benzyl-3-azabicyclo[3.1.0]hexane;methanol;hydrochloride has a molecular weight of 324.90 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azabicyclo[3.1.0]hexane;3-benzyl-3-azabicyclo[3.1.0]hexane;methanol;hydrochloride is sourced from PubChem (CID 160557029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).