[(1R,2S,5S)-2-butyl-8-azabicyclo[3.2.1]octan-2-yl]-(3,4-dichlorophenyl)methanone

C18H23Cl2NO — CID 59744917

IUPAC[(1R,2S,5S)-2-butyl-8-azabicyclo[3.2.1]octan-2-yl]-(3,4-dichlorophenyl)methanone
SMILESCCCC[C@]1(C(=O)c2ccc(Cl)c(Cl)c2)CC[C@H]2CC[C@H]1N2
InChIInChI=1S/C18H23Cl2NO/c1-2-3-9-18(10-8-13-5-7-16(18)21-13)17(22)12-4-6-14(19)15(20)11-12/h4,6,11,13,16,21H,2-3,5,7-10H2,1H3/t13-,16-,18+/m1/s1
InChIKeySYHVERZTUAUXCB-QBIMZIAESA-N
MW340.29 g/mol
LogP5.27
Rot. Bonds5

About [(1R,2S,5S)-2-butyl-8-azabicyclo[3.2.1]octan-2-yl]-(3,4-dichlorophenyl)methanone

[(1R,2S,5S)-2-butyl-8-azabicyclo[3.2.1]octan-2-yl]-(3,4-dichlorophenyl)methanone (PubChem CID 59744917) has the molecular formula C18H23Cl2NO and a molecular weight of 340.29 g/mol. Its IUPAC name is [(1R,2S,5S)-2-butyl-8-azabicyclo[3.2.1]octan-2-yl]-(3,4-dichlorophenyl)methanone.

Molecular Properties

Compound Name[(1R,2S,5S)-2-butyl-8-azabicyclo[3.2.1]octan-2-yl]-(3,4-dichlorophenyl)methanone
PubChem CID59744917
Molecular FormulaC18H23Cl2NO
Molecular Weight340.29 g/mol
Exact Mass339.12
IUPAC Name[(1R,2S,5S)-2-butyl-8-azabicyclo[3.2.1]octan-2-yl]-(3,4-dichlorophenyl)methanone
SMILESCCCC[C@]1(C(=O)c2ccc(Cl)c(Cl)c2)CC[C@H]2CC[C@H]1N2
InChIInChI=1S/C18H23Cl2NO/c1-2-3-9-18(10-8-13-5-7-16(18)21-13)17(22)12-4-6-14(19)15(20)11-12/h4,6,11,13,16,21H,2-3,5,7-10H2,1H3/t13-,16-,18+/m1/s1
InChIKeySYHVERZTUAUXCB-QBIMZIAESA-N
XLogP5.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.29
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(1R,2S,5S)-2-butyl-8-azabicyclo[3.2.1]octan-2-yl]-(3,4-dichlorophenyl)methanone with MolForge

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Related Compounds

2-(Tert-butylamino)-1-(3,4-dichlorophenyl)butan-1-one
CID 44542809
2-(Tert-butylamino)-1-(3,4-dichlorophenyl)pentan-1-one
CID 44543273
1-(3,4-Dichlorophenyl)-2-((1,1-dimethylethyl)amino)-1-propanone
CID 45487890
(3,4-Dichlorophenyl)(3-(3,3-dimethylbutyl)pyrrolidin-3-yl)methanone
CID 46934585
(3,4-Dichlorophenyl)(2-propylpyrrolidin-2-yl)methanone
CID 49865822
1-(3,4-Dichlorophenyl)-2-piperidin-1-yl-pentan-1-one
CID 11449834
1-(3,4-Dichlorophenyl)-2-pyrrolidin-1-yl-methylpentan-1-one
CID 11566487
2-Butylamin-1-yl-1-(3,4-dichlorophenyl)pentan-1-one
CID 11609767
(S)-(3,4-dichlorophenyl)(2-propylpyrrolidin-2-yl)methanone
CID 49865823
(3,4-Dichloro-5-fluorophenyl)(3-(3,3-dimethylbutyl)pyrrolidin-3-yl)methanone
CID 49866096
1-(3,4-Dichlorophenyl)-1-piperidin-4-ylpentan-2-one;hydrochloride
CID 71727890
1-(3,4-Dichlorophenyl)-3-pyrrolidin-1-yl-pentan-1-one
CID 11551780

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S)-2-butyl-8-azabicyclo[3.2.1]octan-2-yl]-(3,4-dichlorophenyl)methanone?
The IUPAC name of [(1R,2S,5S)-2-butyl-8-azabicyclo[3.2.1]octan-2-yl]-(3,4-dichlorophenyl)methanone (CID 59744917) is [(1R,2S,5S)-2-butyl-8-azabicyclo[3.2.1]octan-2-yl]-(3,4-dichlorophenyl)methanone.
What is the SMILES notation for [(1R,2S,5S)-2-butyl-8-azabicyclo[3.2.1]octan-2-yl]-(3,4-dichlorophenyl)methanone?
The canonical SMILES for [(1R,2S,5S)-2-butyl-8-azabicyclo[3.2.1]octan-2-yl]-(3,4-dichlorophenyl)methanone is CCCC[C@]1(C(=O)c2ccc(Cl)c(Cl)c2)CC[C@H]2CC[C@H]1N2.
What is the InChIKey of [(1R,2S,5S)-2-butyl-8-azabicyclo[3.2.1]octan-2-yl]-(3,4-dichlorophenyl)methanone?
The InChIKey is SYHVERZTUAUXCB-QBIMZIAESA-N. The full InChI is InChI=1S/C18H23Cl2NO/c1-2-3-9-18(10-8-13-5-7-16(18)21-13)17(22)12-4-6-14(19)15(20)11-12/h4,6,11,13,16,21H,2-3,5,7-10H2,1H3/t13-,16-,18+/m1/s1.
What are the key properties of [(1R,2S,5S)-2-butyl-8-azabicyclo[3.2.1]octan-2-yl]-(3,4-dichlorophenyl)methanone?
[(1R,2S,5S)-2-butyl-8-azabicyclo[3.2.1]octan-2-yl]-(3,4-dichlorophenyl)methanone has a molecular weight of 340.29 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S)-2-butyl-8-azabicyclo[3.2.1]octan-2-yl]-(3,4-dichlorophenyl)methanone is sourced from PubChem (CID 59744917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).