(1S,4S)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene

C13H15N — CID 7018984

IUPAC(1S,4S)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene
SMILESC1=C[C@@H]2C[C@@H]1CN2Cc1ccccc1
InChIInChI=1S/C13H15N/c1-2-4-11(5-3-1)9-14-10-12-6-7-13(14)8-12/h1-7,12-13H,8-10H2/t12-,13-/m1/s1
InChIKeyLXICLGVNNWLLTE-CHWSQXEVSA-N
MW185.27 g/mol
LogP2.45
Rot. Bonds2

About (1S,4S)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene

(1S,4S)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene (PubChem CID 7018984) has the molecular formula C13H15N and a molecular weight of 185.27 g/mol. Its IUPAC name is (1S,4S)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene.

Molecular Properties

Compound Name(1S,4S)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene
PubChem CID7018984
Molecular FormulaC13H15N
Molecular Weight185.27 g/mol
Exact Mass185.12
IUPAC Name(1S,4S)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene
SMILESC1=C[C@@H]2C[C@@H]1CN2Cc1ccccc1
InChIInChI=1S/C13H15N/c1-2-4-11(5-3-1)9-14-10-12-6-7-13(14)8-12/h1-7,12-13H,8-10H2/t12-,13-/m1/s1
InChIKeyLXICLGVNNWLLTE-CHWSQXEVSA-N
XLogP2.45
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-2-azabicyclo[2.2.2]oct-5-ene
CID 2776087
(4S)-1-benzyl-2,4-dimethylpyrrolidine
CID 118651465
(2S,4R)-1-benzyl-2,4-dimethylpyrrolidine
CID 15316822
(1S,2R,6S,7R)-3,5-dibenzyl-3,5-diazatricyclo[5.2.1.02,6]dec-8-ene
CID 139065758
3-[2-[(1R,4S)-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethyl]-1-benzyl-3-[(1E,3E)-hexa-1,3-dienyl]indol-2-one
CID 11826034
3-[2-(2-azabicyclo[2.2.1]hept-5-en-2-yl)ethyl]-1-benzyl-3-[(1E,3E)-hexa-1,3-dienyl]indol-2-one
CID 135073516
(3S,6S)-1-benzyl-6-methyl-3,6-dihydro-2H-pyridin-3-ol
CID 11469758
(2R,4S)-1-benzyl-4-chloro-2-methylpyrrolidine
CID 131036325
(2S,4S)-1-benzyl-4-chloro-2-methylpyrrolidine
CID 101162371
1-benzyl-6-methylpiperidine-3,4-diol
CID 6421584
(1R,4S,6S)-2-benzyl-2-azabicyclo[2.2.1]heptan-6-ol
CID 15669538
(1R,4R,5R)-2-benzyl-5-iodo-2-azabicyclo[2.1.1]hexane
CID 44519577

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene?
The IUPAC name of (1S,4S)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene (CID 7018984) is (1S,4S)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene.
What is the SMILES notation for (1S,4S)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene?
The canonical SMILES for (1S,4S)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene is C1=C[C@@H]2C[C@@H]1CN2Cc1ccccc1.
What is the InChIKey of (1S,4S)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene?
The InChIKey is LXICLGVNNWLLTE-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H15N/c1-2-4-11(5-3-1)9-14-10-12-6-7-13(14)8-12/h1-7,12-13H,8-10H2/t12-,13-/m1/s1.
What are the key properties of (1S,4S)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene?
(1S,4S)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene has a molecular weight of 185.27 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene is sourced from PubChem (CID 7018984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).