8-benzyl-3-(2-chloro-4-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene

C19H19ClN2 — CID 171973277

IUPAC8-benzyl-3-(2-chloro-4-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene
SMILESClc1cc(C2=CC3CCC(C2)N3Cc2ccccc2)ccn1
InChIInChI=1S/C19H19ClN2/c20-19-12-15(8-9-21-19)16-10-17-6-7-18(11-16)22(17)13-14-4-2-1-3-5-14/h1-5,8-10,12,17-18H,6-7,11,13H2
InChIKeyLRRTWCFZODAREX-UHFFFAOYSA-N
MW310.83 g/mol
LogP4.56
Rot. Bonds3

About 8-benzyl-3-(2-chloro-4-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene

8-benzyl-3-(2-chloro-4-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene (PubChem CID 171973277) has the molecular formula C19H19ClN2 and a molecular weight of 310.83 g/mol. Its IUPAC name is 8-benzyl-3-(2-chloro-4-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name8-benzyl-3-(2-chloro-4-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene
PubChem CID171973277
Molecular FormulaC19H19ClN2
Molecular Weight310.83 g/mol
Exact Mass310.12
IUPAC Name8-benzyl-3-(2-chloro-4-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene
SMILESClc1cc(C2=CC3CCC(C2)N3Cc2ccccc2)ccn1
InChIInChI=1S/C19H19ClN2/c20-19-12-15(8-9-21-19)16-10-17-6-7-18(11-16)22(17)13-14-4-2-1-3-5-14/h1-5,8-10,12,17-18H,6-7,11,13H2
InChIKeyLRRTWCFZODAREX-UHFFFAOYSA-N
XLogP4.56
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)quinoline
CID 171970824
8-benzyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene
CID 67175391
[3-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)phenyl]methanol
CID 171972827
8-benzyl-3-(3-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171973239
8-benzyl-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171970136
3-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide
CID 67101284
8-benzyl-3-(5-phenylmethoxy-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171967780
8-benzyl-3-(2,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171972922
4-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-N,N-diphenylaniline
CID 171966604
8-benzyl-3-dibenzofuran-2-yl-8-azabicyclo[3.2.1]oct-2-ene
CID 171968586
5-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-N,N-dimethylpyridin-2-amine
CID 171971436
5-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-2-fluorobenzonitrile
CID 171971806

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-3-(2-chloro-4-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene?
The IUPAC name of 8-benzyl-3-(2-chloro-4-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene (CID 171973277) is 8-benzyl-3-(2-chloro-4-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for 8-benzyl-3-(2-chloro-4-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for 8-benzyl-3-(2-chloro-4-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene is Clc1cc(C2=CC3CCC(C2)N3Cc2ccccc2)ccn1.
What is the InChIKey of 8-benzyl-3-(2-chloro-4-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene?
The InChIKey is LRRTWCFZODAREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2/c20-19-12-15(8-9-21-19)16-10-17-6-7-18(11-16)22(17)13-14-4-2-1-3-5-14/h1-5,8-10,12,17-18H,6-7,11,13H2.
What are the key properties of 8-benzyl-3-(2-chloro-4-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene?
8-benzyl-3-(2-chloro-4-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene has a molecular weight of 310.83 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-3-(2-chloro-4-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 171973277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).