3-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-4-methoxybenzonitrile

C22H22N2O — CID 171971250

IUPAC3-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1C1=CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C22H22N2O/c1-25-22-10-7-17(14-23)11-21(22)18-12-19-8-9-20(13-18)24(19)15-16-5-3-2-4-6-16/h2-7,10-12,19-20H,8-9,13,15H2,1H3
InChIKeyINKKVQHGRSVZQD-UHFFFAOYSA-N
MW330.43 g/mol
LogP4.39
Rot. Bonds4

About 3-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-4-methoxybenzonitrile

3-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-4-methoxybenzonitrile (PubChem CID 171971250) has the molecular formula C22H22N2O and a molecular weight of 330.43 g/mol. Its IUPAC name is 3-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-4-methoxybenzonitrile
PubChem CID171971250
Molecular FormulaC22H22N2O
Molecular Weight330.43 g/mol
Exact Mass330.17
IUPAC Name3-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1C1=CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C22H22N2O/c1-25-22-10-7-17(14-23)11-21(22)18-12-19-8-9-20(13-18)24(19)15-16-5-3-2-4-6-16/h2-7,10-12,19-20H,8-9,13,15H2,1H3
InChIKeyINKKVQHGRSVZQD-UHFFFAOYSA-N
XLogP4.39
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-4-methylbenzonitrile
CID 171971243
8-benzyl-3-[4-methoxy-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene
CID 171969114
8-benzyl-3-(2-propan-2-yloxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171971014
8-benzyl-3-(4-methoxy-3,5-dimethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171971011
8-benzyl-3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171967717
8-benzyl-3-(2-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171972933
8-benzyl-3-(2,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171972922
2-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)pyridine-4-carbonitrile
CID 171971431
8-benzyl-3-(6-methoxypyridazin-3-yl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171972761
5-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-2-fluorobenzonitrile
CID 171971806
8-benzyl-3-(2,5-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171972923
9-benzyl-3-(4-methoxy-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971039

Frequently Asked Questions

What is the IUPAC name of 3-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-4-methoxybenzonitrile?
The IUPAC name of 3-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-4-methoxybenzonitrile (CID 171971250) is 3-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-4-methoxybenzonitrile.
What is the SMILES notation for 3-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-4-methoxybenzonitrile?
The canonical SMILES for 3-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-4-methoxybenzonitrile is COc1ccc(C#N)cc1C1=CC2CCC(C1)N2Cc1ccccc1.
What is the InChIKey of 3-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-4-methoxybenzonitrile?
The InChIKey is INKKVQHGRSVZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O/c1-25-22-10-7-17(14-23)11-21(22)18-12-19-8-9-20(13-18)24(19)15-16-5-3-2-4-6-16/h2-7,10-12,19-20H,8-9,13,15H2,1H3.
What are the key properties of 3-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-4-methoxybenzonitrile?
3-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-4-methoxybenzonitrile has a molecular weight of 330.43 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-4-methoxybenzonitrile is sourced from PubChem (CID 171971250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).