2-benzyl-1-methyl-2-azabicyclo[2.1.1]hexane

C13H17N — CID 11389846

IUPAC2-benzyl-1-methyl-2-azabicyclo[2.1.1]hexane
SMILESCC12CC(CN1Cc1ccccc1)C2
InChIInChI=1S/C13H17N/c1-13-7-12(8-13)10-14(13)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
InChIKeyQJYVVEKBHNKPDX-UHFFFAOYSA-N
MW187.29 g/mol
LogP2.67
Rot. Bonds2

About 2-benzyl-1-methyl-2-azabicyclo[2.1.1]hexane

2-benzyl-1-methyl-2-azabicyclo[2.1.1]hexane (PubChem CID 11389846) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 2-benzyl-1-methyl-2-azabicyclo[2.1.1]hexane.

Molecular Properties

Compound Name2-benzyl-1-methyl-2-azabicyclo[2.1.1]hexane
PubChem CID11389846
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name2-benzyl-1-methyl-2-azabicyclo[2.1.1]hexane
SMILESCC12CC(CN1Cc1ccccc1)C2
InChIInChI=1S/C13H17N/c1-13-7-12(8-13)10-14(13)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
InChIKeyQJYVVEKBHNKPDX-UHFFFAOYSA-N
XLogP2.67
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 563397
2-benzyl-N-methyl-2-azabicyclo[2.1.1]hexane-1-carboxamide
CID 86809326
(2R,4R)-1-benzyl-4-chloro-2-methyl-2-phenylpyrrolidine
CID 11087372
(2R,4R)-1-benzyl-4-bromo-2-methyl-2-phenylpyrrolidine
CID 10892860
(1R,5S)-2-benzyl-1-methyl-2-azabicyclo[3.1.0]hexane
CID 101450566
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CID 130979463
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CID 83848241
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CID 117018668
(5S)-1-benzyl-2,2,5-trimethylpiperazine
CID 94985399
(5R)-1-benzyl-2,2,5-trimethylpiperazine
CID 94985398
1-benzyl-N,2,2-trimethylpiperidin-4-amine
CID 117020178
7-benzyl-1,4-dimethyl-2,6-dioxa-7-azabicyclo[2.2.2]octane
CID 11053540

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-methyl-2-azabicyclo[2.1.1]hexane?
The IUPAC name of 2-benzyl-1-methyl-2-azabicyclo[2.1.1]hexane (CID 11389846) is 2-benzyl-1-methyl-2-azabicyclo[2.1.1]hexane.
What is the SMILES notation for 2-benzyl-1-methyl-2-azabicyclo[2.1.1]hexane?
The canonical SMILES for 2-benzyl-1-methyl-2-azabicyclo[2.1.1]hexane is CC12CC(CN1Cc1ccccc1)C2.
What is the InChIKey of 2-benzyl-1-methyl-2-azabicyclo[2.1.1]hexane?
The InChIKey is QJYVVEKBHNKPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-13-7-12(8-13)10-14(13)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3.
What are the key properties of 2-benzyl-1-methyl-2-azabicyclo[2.1.1]hexane?
2-benzyl-1-methyl-2-azabicyclo[2.1.1]hexane has a molecular weight of 187.29 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-methyl-2-azabicyclo[2.1.1]hexane is sourced from PubChem (CID 11389846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).