1-(2,3-dichlorophenyl)-3-[1-(methylamino)cyclohexyl]propan-2-one

C16H21Cl2NO — CID 107311363

IUPAC1-(2,3-dichlorophenyl)-3-[1-(methylamino)cyclohexyl]propan-2-one
SMILESCNC1(CC(=O)Cc2cccc(Cl)c2Cl)CCCCC1
InChIInChI=1S/C16H21Cl2NO/c1-19-16(8-3-2-4-9-16)11-13(20)10-12-6-5-7-14(17)15(12)18/h5-7,19H,2-4,8-11H2,1H3
InChIKeyIQALXXGDSOGUEU-UHFFFAOYSA-N
MW314.26 g/mol
LogP4.42
Rot. Bonds5

About 1-(2,3-dichlorophenyl)-3-[1-(methylamino)cyclohexyl]propan-2-one

1-(2,3-dichlorophenyl)-3-[1-(methylamino)cyclohexyl]propan-2-one (PubChem CID 107311363) has the molecular formula C16H21Cl2NO and a molecular weight of 314.26 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-3-[1-(methylamino)cyclohexyl]propan-2-one.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-3-[1-(methylamino)cyclohexyl]propan-2-one
PubChem CID107311363
Molecular FormulaC16H21Cl2NO
Molecular Weight314.26 g/mol
Exact Mass313.10
IUPAC Name1-(2,3-dichlorophenyl)-3-[1-(methylamino)cyclohexyl]propan-2-one
SMILESCNC1(CC(=O)Cc2cccc(Cl)c2Cl)CCCCC1
InChIInChI=1S/C16H21Cl2NO/c1-19-16(8-3-2-4-9-16)11-13(20)10-12-6-5-7-14(17)15(12)18/h5-7,19H,2-4,8-11H2,1H3
InChIKeyIQALXXGDSOGUEU-UHFFFAOYSA-N
XLogP4.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-3-[1-(methylamino)cyclohexyl]propan-2-one?
The IUPAC name of 1-(2,3-dichlorophenyl)-3-[1-(methylamino)cyclohexyl]propan-2-one (CID 107311363) is 1-(2,3-dichlorophenyl)-3-[1-(methylamino)cyclohexyl]propan-2-one.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-3-[1-(methylamino)cyclohexyl]propan-2-one?
The canonical SMILES for 1-(2,3-dichlorophenyl)-3-[1-(methylamino)cyclohexyl]propan-2-one is CNC1(CC(=O)Cc2cccc(Cl)c2Cl)CCCCC1.
What is the InChIKey of 1-(2,3-dichlorophenyl)-3-[1-(methylamino)cyclohexyl]propan-2-one?
The InChIKey is IQALXXGDSOGUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2NO/c1-19-16(8-3-2-4-9-16)11-13(20)10-12-6-5-7-14(17)15(12)18/h5-7,19H,2-4,8-11H2,1H3.
What are the key properties of 1-(2,3-dichlorophenyl)-3-[1-(methylamino)cyclohexyl]propan-2-one?
1-(2,3-dichlorophenyl)-3-[1-(methylamino)cyclohexyl]propan-2-one has a molecular weight of 314.26 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-3-[1-(methylamino)cyclohexyl]propan-2-one is sourced from PubChem (CID 107311363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).