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

C22H24I3NO — CID 123525033

IUPAC8-benzyl-3-(3-methoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene;iodoform
SMILESCOc1cccc(C2=CC3CCC(C2)N3Cc2ccccc2)c1.IC(I)I
InChIInChI=1S/C21H23NO.CHI3/c1-23-21-9-5-8-17(14-21)18-12-19-10-11-20(13-18)22(19)15-16-6-3-2-4-7-16;2-1(3)4/h2-9,12,14,19-20H,10-11,13,15H2,1H3;1H
InChIKeyIDDQTMVFEZAULO-UHFFFAOYSA-N
MW699.15 g/mol
LogP7.09
Rot. Bonds4

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

8-benzyl-3-(3-methoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene;iodoform (PubChem CID 123525033) has the molecular formula C22H24I3NO and a molecular weight of 699.15 g/mol. Its IUPAC name is 8-benzyl-3-(3-methoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene;iodoform.

Molecular Properties

Compound Name8-benzyl-3-(3-methoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene;iodoform
PubChem CID123525033
Molecular FormulaC22H24I3NO
Molecular Weight699.15 g/mol
Exact Mass698.90
IUPAC Name8-benzyl-3-(3-methoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene;iodoform
SMILESCOc1cccc(C2=CC3CCC(C2)N3Cc2ccccc2)c1.IC(I)I
InChIInChI=1S/C21H23NO.CHI3/c1-23-21-9-5-8-17(14-21)18-12-19-10-11-20(13-18)22(19)15-16-6-3-2-4-7-16;2-1(3)4/h2-9,12,14,19-20H,10-11,13,15H2,1H3;1H
InChIKeyIDDQTMVFEZAULO-UHFFFAOYSA-N
XLogP7.09
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.15
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)phenyl]methanol
CID 171972827
8-benzyl-3-(4-methoxy-3,5-dimethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171971011
8-benzyl-3-[(3-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene
CID 171971578
8-benzyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene
CID 67175391
8-benzyl-3-[4-methoxy-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene
CID 171969114
3-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide
CID 67101284
8-benzyl-3-(6-methoxypyridazin-3-yl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171972761
9-benzyl-3-[3-methoxy-5-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene
CID 171968214
9-benzyl-3-(4-methoxy-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971039
8-benzyl-3-(2-chloro-4-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171973277
[3-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenyl]methanol
CID 171971550
2-[4-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)phenoxy]-N,N-dimethylethanamine
CID 171969390

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-3-(3-methoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene;iodoform?
The IUPAC name of 8-benzyl-3-(3-methoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene;iodoform (CID 123525033) is 8-benzyl-3-(3-methoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene;iodoform.
What is the SMILES notation for 8-benzyl-3-(3-methoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene;iodoform?
The canonical SMILES for 8-benzyl-3-(3-methoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene;iodoform is COc1cccc(C2=CC3CCC(C2)N3Cc2ccccc2)c1.IC(I)I.
What is the InChIKey of 8-benzyl-3-(3-methoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene;iodoform?
The InChIKey is IDDQTMVFEZAULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO.CHI3/c1-23-21-9-5-8-17(14-21)18-12-19-10-11-20(13-18)22(19)15-16-6-3-2-4-7-16;2-1(3)4/h2-9,12,14,19-20H,10-11,13,15H2,1H3;1H.
What are the key properties of 8-benzyl-3-(3-methoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene;iodoform?
8-benzyl-3-(3-methoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene;iodoform has a molecular weight of 699.15 g/mol, XLogP of 7.09, 4 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)-8-azabicyclo[3.2.1]oct-2-ene;iodoform is sourced from PubChem (CID 123525033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).