(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-chloro-5-methylphenyl)methanone

C15H17Cl2NO — CID 81324166

IUPAC(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-chloro-5-methylphenyl)methanone
SMILESCc1cc(Cl)cc(C(=O)N2C3CCC2CC(Cl)C3)c1
InChIInChI=1S/C15H17Cl2NO/c1-9-4-10(6-11(16)5-9)15(19)18-13-2-3-14(18)8-12(17)7-13/h4-6,12-14H,2-3,7-8H2,1H3
InChIKeyJUSDMEMPCKSRAQ-UHFFFAOYSA-N
MW298.21 g/mol
LogP4.02
Rot. Bonds1

About (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-chloro-5-methylphenyl)methanone

(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-chloro-5-methylphenyl)methanone (PubChem CID 81324166) has the molecular formula C15H17Cl2NO and a molecular weight of 298.21 g/mol. Its IUPAC name is (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-chloro-5-methylphenyl)methanone.

Molecular Properties

Compound Name(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-chloro-5-methylphenyl)methanone
PubChem CID81324166
Molecular FormulaC15H17Cl2NO
Molecular Weight298.21 g/mol
Exact Mass297.07
IUPAC Name(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-chloro-5-methylphenyl)methanone
SMILESCc1cc(Cl)cc(C(=O)N2C3CCC2CC(Cl)C3)c1
InChIInChI=1S/C15H17Cl2NO/c1-9-4-10(6-11(16)5-9)15(19)18-13-2-3-14(18)8-12(17)7-13/h4-6,12-14H,2-3,7-8H2,1H3
InChIKeyJUSDMEMPCKSRAQ-UHFFFAOYSA-N
XLogP4.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4-bromopiperidin-1-yl)-(3-chloro-5-methylphenyl)methanone
CID 81324253
(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(4-hydroxyphenyl)methanone
CID 63763664
(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,6-dimethylphenyl)methanone
CID 114026510
(3-chloro-5-methylphenyl)-cyclobutylmethanone
CID 115811495
(3-chloro-5-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 81323896
(3-chloro-5-methylphenyl)-(2-ethylpiperidin-1-yl)methanone
CID 71025506
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-5-methylphenyl)methanone
CID 81323048
1-(3-chloro-5-methylbenzoyl)pyrrolidine-2-carbonitrile
CID 81323643
(3,5-dichlorophenyl)-(2,6-dimethylpiperazin-1-yl)methanone
CID 63911168
(5-bromo-2-methylphenyl)-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 65309274
(3-chloro-4-methylphenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 55241627
1-(3-chloro-5-methylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 81322982

Frequently Asked Questions

What is the IUPAC name of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-chloro-5-methylphenyl)methanone?
The IUPAC name of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-chloro-5-methylphenyl)methanone (CID 81324166) is (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-chloro-5-methylphenyl)methanone.
What is the SMILES notation for (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-chloro-5-methylphenyl)methanone?
The canonical SMILES for (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-chloro-5-methylphenyl)methanone is Cc1cc(Cl)cc(C(=O)N2C3CCC2CC(Cl)C3)c1.
What is the InChIKey of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-chloro-5-methylphenyl)methanone?
The InChIKey is JUSDMEMPCKSRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2NO/c1-9-4-10(6-11(16)5-9)15(19)18-13-2-3-14(18)8-12(17)7-13/h4-6,12-14H,2-3,7-8H2,1H3.
What are the key properties of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-chloro-5-methylphenyl)methanone?
(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-chloro-5-methylphenyl)methanone has a molecular weight of 298.21 g/mol, XLogP of 4.02, 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)-(3-chloro-5-methylphenyl)methanone is sourced from PubChem (CID 81324166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).