6-(chloromethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;formamide

C20H30ClNO — CID 162526001

IUPAC6-(chloromethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;formamide
SMILESCC1CC2(c3ccccc3)CC(CC(C)(C)C2)C1CCl.NC=O
InChIInChI=1S/C19H27Cl.CH3NO/c1-14-9-19(16-7-5-4-6-8-16)11-15(17(14)12-20)10-18(2,3)13-19;2-1-3/h4-8,14-15,17H,9-13H2,1-3H3;1H,(H2,2,3)
InChIKeyOBJXLTORVNPNJZ-UHFFFAOYSA-N
MW335.92 g/mol
LogP4.75
Rot. Bonds2

About 6-(chloromethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;formamide

6-(chloromethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;formamide (PubChem CID 162526001) has the molecular formula C20H30ClNO and a molecular weight of 335.92 g/mol. Its IUPAC name is 6-(chloromethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;formamide.

Molecular Properties

Compound Name6-(chloromethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;formamide
PubChem CID162526001
Molecular FormulaC20H30ClNO
Molecular Weight335.92 g/mol
Exact Mass335.20
IUPAC Name6-(chloromethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;formamide
SMILESCC1CC2(c3ccccc3)CC(CC(C)(C)C2)C1CCl.NC=O
InChIInChI=1S/C19H27Cl.CH3NO/c1-14-9-19(16-7-5-4-6-8-16)11-15(17(14)12-20)10-18(2,3)13-19;2-1-3/h4-8,14-15,17H,9-13H2,1-3H3;1H,(H2,2,3)
InChIKeyOBJXLTORVNPNJZ-UHFFFAOYSA-N
XLogP4.75
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.92
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;formamide?
The IUPAC name of 6-(chloromethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;formamide (CID 162526001) is 6-(chloromethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;formamide.
What is the SMILES notation for 6-(chloromethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;formamide?
The canonical SMILES for 6-(chloromethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;formamide is CC1CC2(c3ccccc3)CC(CC(C)(C)C2)C1CCl.NC=O.
What is the InChIKey of 6-(chloromethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;formamide?
The InChIKey is OBJXLTORVNPNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27Cl.CH3NO/c1-14-9-19(16-7-5-4-6-8-16)11-15(17(14)12-20)10-18(2,3)13-19;2-1-3/h4-8,14-15,17H,9-13H2,1-3H3;1H,(H2,2,3).
What are the key properties of 6-(chloromethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;formamide?
6-(chloromethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;formamide has a molecular weight of 335.92 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;formamide is sourced from PubChem (CID 162526001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).