8-benzyl-3-[(3-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene

C22H25NO — CID 171971578

IUPAC8-benzyl-3-[(3-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene
SMILESCOc1cccc(CC2=CC3CCC(C2)N3Cc2ccccc2)c1
InChIInChI=1S/C22H25NO/c1-24-22-9-5-8-18(15-22)12-19-13-20-10-11-21(14-19)23(20)16-17-6-3-2-4-7-17/h2-9,13,15,20-21H,10-12,14,16H2,1H3
InChIKeyOESPEXNZSPPRLF-UHFFFAOYSA-N
MW319.45 g/mol
LogP4.60
Rot. Bonds5

About 8-benzyl-3-[(3-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene

8-benzyl-3-[(3-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene (PubChem CID 171971578) has the molecular formula C22H25NO and a molecular weight of 319.45 g/mol. Its IUPAC name is 8-benzyl-3-[(3-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name8-benzyl-3-[(3-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene
PubChem CID171971578
Molecular FormulaC22H25NO
Molecular Weight319.45 g/mol
Exact Mass319.19
IUPAC Name8-benzyl-3-[(3-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene
SMILESCOc1cccc(CC2=CC3CCC(C2)N3Cc2ccccc2)c1
InChIInChI=1S/C22H25NO/c1-24-22-9-5-8-18(15-22)12-19-13-20-10-11-21(14-19)23(20)16-17-6-3-2-4-7-17/h2-9,13,15,20-21H,10-12,14,16H2,1H3
InChIKeyOESPEXNZSPPRLF-UHFFFAOYSA-N
XLogP4.60
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-benzyl-3-(3-methoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene;iodoform
CID 123525033
9-benzyl-3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene
CID 171969820
8-benzyl-3-(4-methoxy-3,5-dimethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171971011
8-benzyl-3-[2-(2-ethoxyphenoxy)ethyl]-8-azabicyclo[3.2.1]oct-2-ene
CID 171969286
9-benzyl-3-(4-methoxy-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971039
8-benzyl-3-(6-methoxypyridazin-3-yl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171972761
8-[(3-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-amine
CID 61233101
8-benzyl-3-oct-2-ynyl-8-azabicyclo[3.2.1]oct-2-ene
CID 171972624
benzyl 3-[(3-fluoro-5-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171968108
8-benzyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene
CID 67175391
(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) methanesulfonate
CID 87551688
3-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-4-methoxybenzonitrile
CID 171971250

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-3-[(3-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene?
The IUPAC name of 8-benzyl-3-[(3-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene (CID 171971578) is 8-benzyl-3-[(3-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for 8-benzyl-3-[(3-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for 8-benzyl-3-[(3-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene is COc1cccc(CC2=CC3CCC(C2)N3Cc2ccccc2)c1.
What is the InChIKey of 8-benzyl-3-[(3-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene?
The InChIKey is OESPEXNZSPPRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO/c1-24-22-9-5-8-18(15-22)12-19-13-20-10-11-21(14-19)23(20)16-17-6-3-2-4-7-17/h2-9,13,15,20-21H,10-12,14,16H2,1H3.
What are the key properties of 8-benzyl-3-[(3-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene?
8-benzyl-3-[(3-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene has a molecular weight of 319.45 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-3-[(3-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 171971578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).