3-benzyl-1-azabicyclo[3.1.0]hexane;hydrochloride

C12H16ClN — CID 142728978

IUPAC3-benzyl-1-azabicyclo[3.1.0]hexane;hydrochloride
SMILESCl.c1ccc(CC2CC3CN3C2)cc1
InChIInChI=1S/C12H15N.ClH/c1-2-4-10(5-3-1)6-11-7-12-9-13(12)8-11;/h1-5,11-12H,6-9H2;1H
InChIKeyBEIYHJCCFOBECY-UHFFFAOYSA-N
MW209.72 g/mol
LogP2.36
Rot. Bonds2

About 3-benzyl-1-azabicyclo[3.1.0]hexane;hydrochloride

3-benzyl-1-azabicyclo[3.1.0]hexane;hydrochloride (PubChem CID 142728978) has the molecular formula C12H16ClN and a molecular weight of 209.72 g/mol. Its IUPAC name is 3-benzyl-1-azabicyclo[3.1.0]hexane;hydrochloride.

Molecular Properties

Compound Name3-benzyl-1-azabicyclo[3.1.0]hexane;hydrochloride
PubChem CID142728978
Molecular FormulaC12H16ClN
Molecular Weight209.72 g/mol
Exact Mass209.10
IUPAC Name3-benzyl-1-azabicyclo[3.1.0]hexane;hydrochloride
SMILESCl.c1ccc(CC2CC3CN3C2)cc1
InChIInChI=1S/C12H15N.ClH/c1-2-4-10(5-3-1)6-11-7-12-9-13(12)8-11;/h1-5,11-12H,6-9H2;1H
InChIKeyBEIYHJCCFOBECY-UHFFFAOYSA-N
XLogP2.36
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.72
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-azabicyclo[3.1.0]hexane;hydrochloride?
The IUPAC name of 3-benzyl-1-azabicyclo[3.1.0]hexane;hydrochloride (CID 142728978) is 3-benzyl-1-azabicyclo[3.1.0]hexane;hydrochloride.
What is the SMILES notation for 3-benzyl-1-azabicyclo[3.1.0]hexane;hydrochloride?
The canonical SMILES for 3-benzyl-1-azabicyclo[3.1.0]hexane;hydrochloride is Cl.c1ccc(CC2CC3CN3C2)cc1.
What is the InChIKey of 3-benzyl-1-azabicyclo[3.1.0]hexane;hydrochloride?
The InChIKey is BEIYHJCCFOBECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N.ClH/c1-2-4-10(5-3-1)6-11-7-12-9-13(12)8-11;/h1-5,11-12H,6-9H2;1H.
What are the key properties of 3-benzyl-1-azabicyclo[3.1.0]hexane;hydrochloride?
3-benzyl-1-azabicyclo[3.1.0]hexane;hydrochloride has a molecular weight of 209.72 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-azabicyclo[3.1.0]hexane;hydrochloride is sourced from PubChem (CID 142728978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).