2-(2-chlorophenyl)-3,3,4,4,5,5-hexadeuterio-2-(methylamino)cyclohexan-1-one;hydrochloride

C13H17Cl2NO — CID 169442736

IUPAC2-(2-chlorophenyl)-3,3,4,4,5,5-hexadeuterio-2-(methylamino)cyclohexan-1-one;hydrochloride
SMILESCl.[2H]C1([2H])CC(=O)C(NC)(c2ccccc2Cl)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C13H16ClNO.ClH/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14;/h2-3,6-7,15H,4-5,8-9H2,1H3;1H/i4D2,5D2,9D2;
InChIKeyVCMGMSHEPQENPE-RLCCVBQZSA-N
MW280.23 g/mol
LogP3.32
Rot. Bonds2

About 2-(2-chlorophenyl)-3,3,4,4,5,5-hexadeuterio-2-(methylamino)cyclohexan-1-one;hydrochloride

2-(2-chlorophenyl)-3,3,4,4,5,5-hexadeuterio-2-(methylamino)cyclohexan-1-one;hydrochloride (PubChem CID 169442736) has the molecular formula C13H17Cl2NO and a molecular weight of 280.23 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3,3,4,4,5,5-hexadeuterio-2-(methylamino)cyclohexan-1-one;hydrochloride.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3,3,4,4,5,5-hexadeuterio-2-(methylamino)cyclohexan-1-one;hydrochloride
PubChem CID169442736
Molecular FormulaC13H17Cl2NO
Molecular Weight280.23 g/mol
Exact Mass279.11
IUPAC Name2-(2-chlorophenyl)-3,3,4,4,5,5-hexadeuterio-2-(methylamino)cyclohexan-1-one;hydrochloride
SMILESCl.[2H]C1([2H])CC(=O)C(NC)(c2ccccc2Cl)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C13H16ClNO.ClH/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14;/h2-3,6-7,15H,4-5,8-9H2,1H3;1H/i4D2,5D2,9D2;
InChIKeyVCMGMSHEPQENPE-RLCCVBQZSA-N
XLogP3.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.23
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(2-chlorophenyl)-3,3,4,4,5,5-hexadeuterio-2-(methylamino)cyclohexan-1-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(2-chlorophenyl)-6,6-dideuterio-2-(methylamino)cyclohexan-1-one
CID 140925792
2-(2-chlorophenyl)-2-(trideuteriomethylamino)cyclohexan-1-one;hydrochloride
CID 117065469
CID 145384807
CID 145384807
(2R)-2-(2-chlorophenyl)-6-methyl-2-(methylamino)cyclohexan-1-one
CID 176774253
N-[1-(2-chlorophenyl)-2-oxocyclohexyl]acetamide
CID 91753398
N-[1-(2-chlorophenyl)-2-oxocyclohexyl]methanesulfonamide
CID 126521615
methyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]carbamate
CID 153325940
2-(2-chlorophenyl)-2-(cyclopropylamino)cyclohexan-1-one
CID 175247770
(2R)-2-(methylamino)-2-(2-methylphenyl)cyclohexan-1-one;hydrochloride
CID 155970795
(2R)-2-(2-fluorophenyl)-2-(methylamino)cyclohexan-1-one;hydrochloride
CID 171381722
(2S)-2-(2-chlorophenyl)-2-(methylamino)-6-(thiophen-2-ylmethylidene)cyclohexan-1-one
CID 7041018
1-(2-chlorophenyl)-2-methoxyimino-N-methylcyclohexan-1-amine
CID 89315326

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-3,3,4,4,5,5-hexadeuterio-2-(methylamino)cyclohexan-1-one;hydrochloride?
The IUPAC name of 2-(2-chlorophenyl)-3,3,4,4,5,5-hexadeuterio-2-(methylamino)cyclohexan-1-one;hydrochloride (CID 169442736) is 2-(2-chlorophenyl)-3,3,4,4,5,5-hexadeuterio-2-(methylamino)cyclohexan-1-one;hydrochloride.
What is the SMILES notation for 2-(2-chlorophenyl)-3,3,4,4,5,5-hexadeuterio-2-(methylamino)cyclohexan-1-one;hydrochloride?
The canonical SMILES for 2-(2-chlorophenyl)-3,3,4,4,5,5-hexadeuterio-2-(methylamino)cyclohexan-1-one;hydrochloride is Cl.[2H]C1([2H])CC(=O)C(NC)(c2ccccc2Cl)C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 2-(2-chlorophenyl)-3,3,4,4,5,5-hexadeuterio-2-(methylamino)cyclohexan-1-one;hydrochloride?
The InChIKey is VCMGMSHEPQENPE-RLCCVBQZSA-N. The full InChI is InChI=1S/C13H16ClNO.ClH/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14;/h2-3,6-7,15H,4-5,8-9H2,1H3;1H/i4D2,5D2,9D2;.
What are the key properties of 2-(2-chlorophenyl)-3,3,4,4,5,5-hexadeuterio-2-(methylamino)cyclohexan-1-one;hydrochloride?
2-(2-chlorophenyl)-3,3,4,4,5,5-hexadeuterio-2-(methylamino)cyclohexan-1-one;hydrochloride has a molecular weight of 280.23 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-3,3,4,4,5,5-hexadeuterio-2-(methylamino)cyclohexan-1-one;hydrochloride is sourced from PubChem (CID 169442736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).