9-(3-iodophenyl)-9-methoxy-3-methyl-3-azabicyclo[3.3.1]nonane

C16H22INO — CID 153419726

IUPAC9-(3-iodophenyl)-9-methoxy-3-methyl-3-azabicyclo[3.3.1]nonane
SMILESCOC1(c2cccc(I)c2)C2CCCC1CN(C)C2
InChIInChI=1S/C16H22INO/c1-18-10-13-6-3-7-14(11-18)16(13,19-2)12-5-4-8-15(17)9-12/h4-5,8-9,13-14H,3,6-7,10-11H2,1-2H3
InChIKeyBSDGVQQICKOFEP-UHFFFAOYSA-N
MW371.26 g/mol
LogP3.49
Rot. Bonds2

About 9-(3-iodophenyl)-9-methoxy-3-methyl-3-azabicyclo[3.3.1]nonane

9-(3-iodophenyl)-9-methoxy-3-methyl-3-azabicyclo[3.3.1]nonane (PubChem CID 153419726) has the molecular formula C16H22INO and a molecular weight of 371.26 g/mol. Its IUPAC name is 9-(3-iodophenyl)-9-methoxy-3-methyl-3-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name9-(3-iodophenyl)-9-methoxy-3-methyl-3-azabicyclo[3.3.1]nonane
PubChem CID153419726
Molecular FormulaC16H22INO
Molecular Weight371.26 g/mol
Exact Mass371.07
IUPAC Name9-(3-iodophenyl)-9-methoxy-3-methyl-3-azabicyclo[3.3.1]nonane
SMILESCOC1(c2cccc(I)c2)C2CCCC1CN(C)C2
InChIInChI=1S/C16H22INO/c1-18-10-13-6-3-7-14(11-18)16(13,19-2)12-5-4-8-15(17)9-12/h4-5,8-9,13-14H,3,6-7,10-11H2,1-2H3
InChIKeyBSDGVQQICKOFEP-UHFFFAOYSA-N
XLogP3.49
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,5S)-9-methoxy-3-methyl-9-phenyl-3-azabicyclo[3.3.1]nonane
CID 3037099
(1S,5S)-9-methoxy-3-methyl-9-phenyl-3-azabicyclo[3.3.1]nonane
CID 90677991
1-[3-(9-methoxy-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone
CID 157287178
1-[3-(9-methoxy-3-propyl-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone
CID 157287182
3-[(1R,5R)-9-methoxy-3-(2-phenylethyl)-3-azabicyclo[3.3.1]nonan-9-yl]phenol
CID 170906272
1-[3-(3-butyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone
CID 157287184
3-(3-benzyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)benzonitrile
CID 139383318
3-[(1S,5R)-9-methoxy-3-(2-methylsulfonylethyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
CID 139368226
2-fluoro-3-[(1S,5R)-9-methoxy-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
CID 139368022
3-[(1S,5R)-3-(3-bicyclo[3.1.0]hexanyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
CID 139367877
3-[3-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
CID 139383276
3-[(1R,5S)-3-(cyclobutylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
CID 139367874

Frequently Asked Questions

What is the IUPAC name of 9-(3-iodophenyl)-9-methoxy-3-methyl-3-azabicyclo[3.3.1]nonane?
The IUPAC name of 9-(3-iodophenyl)-9-methoxy-3-methyl-3-azabicyclo[3.3.1]nonane (CID 153419726) is 9-(3-iodophenyl)-9-methoxy-3-methyl-3-azabicyclo[3.3.1]nonane.
What is the SMILES notation for 9-(3-iodophenyl)-9-methoxy-3-methyl-3-azabicyclo[3.3.1]nonane?
The canonical SMILES for 9-(3-iodophenyl)-9-methoxy-3-methyl-3-azabicyclo[3.3.1]nonane is COC1(c2cccc(I)c2)C2CCCC1CN(C)C2.
What is the InChIKey of 9-(3-iodophenyl)-9-methoxy-3-methyl-3-azabicyclo[3.3.1]nonane?
The InChIKey is BSDGVQQICKOFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22INO/c1-18-10-13-6-3-7-14(11-18)16(13,19-2)12-5-4-8-15(17)9-12/h4-5,8-9,13-14H,3,6-7,10-11H2,1-2H3.
What are the key properties of 9-(3-iodophenyl)-9-methoxy-3-methyl-3-azabicyclo[3.3.1]nonane?
9-(3-iodophenyl)-9-methoxy-3-methyl-3-azabicyclo[3.3.1]nonane has a molecular weight of 371.26 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-iodophenyl)-9-methoxy-3-methyl-3-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 153419726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).