(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,6-dimethylphenyl)methanone

C16H20ClNO — CID 114026510

IUPAC(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,6-dimethylphenyl)methanone
SMILESCc1cccc(C)c1C(=O)N1C2CCC1CC(Cl)C2
InChIInChI=1S/C16H20ClNO/c1-10-4-3-5-11(2)15(10)16(19)18-13-6-7-14(18)9-12(17)8-13/h3-5,12-14H,6-9H2,1-2H3
InChIKeyIFTOJWSAAUXINY-UHFFFAOYSA-N
MW277.79 g/mol
LogP3.68
Rot. Bonds1

About (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,6-dimethylphenyl)methanone

(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,6-dimethylphenyl)methanone (PubChem CID 114026510) has the molecular formula C16H20ClNO and a molecular weight of 277.79 g/mol. Its IUPAC name is (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,6-dimethylphenyl)methanone.

Molecular Properties

Compound Name(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,6-dimethylphenyl)methanone
PubChem CID114026510
Molecular FormulaC16H20ClNO
Molecular Weight277.79 g/mol
Exact Mass277.12
IUPAC Name(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,6-dimethylphenyl)methanone
SMILESCc1cccc(C)c1C(=O)N1C2CCC1CC(Cl)C2
InChIInChI=1S/C16H20ClNO/c1-10-4-3-5-11(2)15(10)16(19)18-13-6-7-14(18)9-12(17)8-13/h3-5,12-14H,6-9H2,1-2H3
InChIKeyIFTOJWSAAUXINY-UHFFFAOYSA-N
XLogP3.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.79
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,6-dimethylphenyl)methanone?
The IUPAC name of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,6-dimethylphenyl)methanone (CID 114026510) is (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,6-dimethylphenyl)methanone.
What is the SMILES notation for (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,6-dimethylphenyl)methanone?
The canonical SMILES for (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,6-dimethylphenyl)methanone is Cc1cccc(C)c1C(=O)N1C2CCC1CC(Cl)C2.
What is the InChIKey of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,6-dimethylphenyl)methanone?
The InChIKey is IFTOJWSAAUXINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO/c1-10-4-3-5-11(2)15(10)16(19)18-13-6-7-14(18)9-12(17)8-13/h3-5,12-14H,6-9H2,1-2H3.
What are the key properties of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,6-dimethylphenyl)methanone?
(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,6-dimethylphenyl)methanone has a molecular weight of 277.79 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,6-dimethylphenyl)methanone is sourced from PubChem (CID 114026510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).