3-(chloromethyl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide

C17H23ClN2O — CID 65470268

IUPAC3-(chloromethyl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide
SMILESCN1C2CCCC1CC(NC(=O)c1cccc(CCl)c1)C2
InChIInChI=1S/C17H23ClN2O/c1-20-15-6-3-7-16(20)10-14(9-15)19-17(21)13-5-2-4-12(8-13)11-18/h2,4-5,8,14-16H,3,6-7,9-11H2,1H3,(H,19,21)
InChIKeyANOMRUXWXGVIFB-UHFFFAOYSA-N
MW306.84 g/mol
LogP3.17
Rot. Bonds3

About 3-(chloromethyl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide

3-(chloromethyl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide (PubChem CID 65470268) has the molecular formula C17H23ClN2O and a molecular weight of 306.84 g/mol. Its IUPAC name is 3-(chloromethyl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide.

Molecular Properties

Compound Name3-(chloromethyl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide
PubChem CID65470268
Molecular FormulaC17H23ClN2O
Molecular Weight306.84 g/mol
Exact Mass306.15
IUPAC Name3-(chloromethyl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide
SMILESCN1C2CCCC1CC(NC(=O)c1cccc(CCl)c1)C2
InChIInChI=1S/C17H23ClN2O/c1-20-15-6-3-7-16(20)10-14(9-15)19-17(21)13-5-2-4-12(8-13)11-18/h2,4-5,8,14-16H,3,6-7,9-11H2,1H3,(H,19,21)
InChIKeyANOMRUXWXGVIFB-UHFFFAOYSA-N
XLogP3.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide
CID 65470115
4-(aminomethyl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide;dihydrochloride
CID 119892080
4-bromo-3-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide
CID 80998387
3-(chloromethyl)-N-(oxan-4-yl)benzamide
CID 43610029
3-(chloromethyl)-N-(2-methylcyclopropyl)benzamide
CID 62397719
4-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 139083931
3-(chloromethyl)-N-(2,2-dimethyloxan-4-yl)benzamide
CID 83033483
N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide;hydrochloride
CID 126477922
3-methyl-N-[(1S,5S)-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 1467036
3-(chloromethyl)-N-(4-propylcyclohexyl)benzamide
CID 63463700
4-fluoro-3-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide
CID 65470275
3-methyl-N-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 1461469

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide?
The IUPAC name of 3-(chloromethyl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide (CID 65470268) is 3-(chloromethyl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide.
What is the SMILES notation for 3-(chloromethyl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide?
The canonical SMILES for 3-(chloromethyl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide is CN1C2CCCC1CC(NC(=O)c1cccc(CCl)c1)C2.
What is the InChIKey of 3-(chloromethyl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide?
The InChIKey is ANOMRUXWXGVIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O/c1-20-15-6-3-7-16(20)10-14(9-15)19-17(21)13-5-2-4-12(8-13)11-18/h2,4-5,8,14-16H,3,6-7,9-11H2,1H3,(H,19,21).
What are the key properties of 3-(chloromethyl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide?
3-(chloromethyl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide has a molecular weight of 306.84 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide is sourced from PubChem (CID 65470268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).