(2S)-2-amino-2-(2-methylphenyl)cyclohexan-1-one;(2S)-2-amino-2-(4-methylphenyl)cyclohexan-1-one;(2S)-2-amino-2-phenylcyclohexan-1-one;(2S)-2-(3-fluorophenyl)-2-(methylamino)cyclohexan-1-one;(2S)-2-(2-methoxyethylamino)-2-phenylcyclohexan-1-one;(2S)-2-(methylamino)-2-(4-methylphenyl)cyclohexan-1-one;(2R)-2-phenyl-2-pyrrolidin-1-ylcyclohexan-1-one;(2S)-2-phenyl-2-pyrrolidin-1-ylcyclohexan-1-one;(2R)-2-phenyl-2-(trideuteriomethylamino)cyclohexan-1-one

C125H164FN9O10 — CID 167541871

IUPAC(2S)-2-amino-2-(2-methylphenyl)cyclohexan-1-one;(2S)-2-amino-2-(4-methylphenyl)cyclohexan-1-one;(2S)-2-amino-2-phenylcyclohexan-1-one;(2S)-2-(3-fluorophenyl)-2-(methylamino)cyclohexan-1-one;(2S)-2-(2-methoxyethylamino)-2-phenylcyclohexan-1-one;(2S)-2-(methylamino)-2-(4-methylphenyl)cyclohexan-1-one;(2R)-2-phenyl-2-pyrrolidin-1-ylcyclohexan-1-one;(2S)-2-phenyl-2-pyrrolidin-1-ylcyclohexan-1-one;(2R)-2-phenyl-2-(trideuteriomethylamino)cyclohexan-1-one
SMILESCN[C@]1(c2ccc(C)cc2)CCCCC1=O.CN[C@]1(c2cccc(F)c2)CCCCC1=O.COCCN[C@]1(c2ccccc2)CCCCC1=O.Cc1ccc([C@@]2(N)CCCCC2=O)cc1.Cc1ccccc1[C@@]1(N)CCCCC1=O.N[C@]1(c2ccccc2)CCCCC1=O.O=C1CCCC[C@@]1(c1ccccc1)N1CCCC1.O=C1CCCC[C@]1(c1ccccc1)N1CCCC1.[2H]C([2H])([2H])N[C@@]1(c2ccccc2)CCCCC1=O
InChIInChI=1S/2C16H21NO.C15H21NO2.C14H19NO.C13H16FNO.3C13H17NO.C12H15NO/c2*18-15-10-4-5-11-16(15,17-12-6-7-13-17)14-8-2-1-3-9-14;1-18-12-11-16-15(10-6-5-9-14(15)17)13-7-3-2-4-8-13;1-11-6-8-12(9-7-11)14(15-2)10-4-3-5-13(14)16;1-15-13(8-3-2-7-12(13)16)10-5-4-6-11(14)9-10;1-10-6-2-3-7-11(10)13(14)9-5-4-8-12(13)15;1-10-5-7-11(8-6-10)13(14)9-3-2-4-12(13)15;1-14-13(10-6-5-9-12(13)15)11-7-3-2-4-8-11;13-12(9-5-4-8-11(12)14)10-6-2-1-3-7-10/h2*1-3,8-9H,4-7,10-13H2;2-4,7-8,16H,5-6,9-12H2,1H3;6-9,15H,3-5,10H2,1-2H3;4-6,9,15H,2-3,7-8H2,1H3;2-3,6-7H,4-5,8-9,14H2,1H3;5-8H,2-4,9,14H2,1H3;2-4,7-8,14H,5-6,9-10H2,1H3;1-3,6-7H,4-5,8-9,13H2/t2*16-;15-;14-;4*13-;12-/m100000010/s1/i;;;;;;;1D3;
InChIKeyBHJZHDFANQDITM-YCAXSDCVSA-N
MW1974.76 g/mol
LogP22.25
Rot. Bonds19

About (2S)-2-amino-2-(2-methylphenyl)cyclohexan-1-one;(2S)-2-amino-2-(4-methylphenyl)cyclohexan-1-one;(2S)-2-amino-2-phenylcyclohexan-1-one;(2S)-2-(3-fluorophenyl)-2-(methylamino)cyclohexan-1-one;(2S)-2-(2-methoxyethylamino)-2-phenylcyclohexan-1-one;(2S)-2-(methylamino)-2-(4-methylphenyl)cyclohexan-1-one;(2R)-2-phenyl-2-pyrrolidin-1-ylcyclohexan-1-one;(2S)-2-phenyl-2-pyrrolidin-1-ylcyclohexan-1-one;(2R)-2-phenyl-2-(trideuteriomethylamino)cyclohexan-1-one

(2S)-2-amino-2-(2-methylphenyl)cyclohexan-1-one;(2S)-2-amino-2-(4-methylphenyl)cyclohexan-1-one;(2S)-2-amino-2-phenylcyclohexan-1-one;(2S)-2-(3-fluorophenyl)-2-(methylamino)cyclohexan-1-one;(2S)-2-(2-methoxyethylamino)-2-phenylcyclohexan-1-one;(2S)-2-(methylamino)-2-(4-methylphenyl)cyclohexan-1-one;(2R)-2-phenyl-2-pyrrolidin-1-ylcyclohexan-1-one;(2S)-2-phenyl-2-pyrrolidin-1-ylcyclohexan-1-one;(2R)-2-phenyl-2-(trideuteriomethylamino)cyclohexan-1-one (PubChem CID 167541871) has the molecular formula C125H164FN9O10 and a molecular weight of 1974.76 g/mol. Its IUPAC name is (2S)-2-amino-2-(2-methylphenyl)cyclohexan-1-one;(2S)-2-amino-2-(4-methylphenyl)cyclohexan-1-one;(2S)-2-amino-2-phenylcyclohexan-1-one;(2S)-2-(3-fluorophenyl)-2-(methylamino)cyclohexan-1-one;(2S)-2-(2-methoxyethylamino)-2-phenylcyclohexan-1-one;(2S)-2-(methylamino)-2-(4-methylphenyl)cyclohexan-1-one;(2R)-2-phenyl-2-pyrrolidin-1-ylcyclohexan-1-one;(2S)-2-phenyl-2-pyrrolidin-1-ylcyclohexan-1-one;(2R)-2-phenyl-2-(trideuteriomethylamino)cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-2-(2-methylphenyl)cyclohexan-1-one;(2S)-2-amino-2-(4-methylphenyl)cyclohexan-1-one;(2S)-2-amino-2-phenylcyclohexan-1-one;(2S)-2-(3-fluorophenyl)-2-(methylamino)cyclohexan-1-one;(2S)-2-(2-methoxyethylamino)-2-phenylcyclohexan-1-one;(2S)-2-(methylamino)-2-(4-methylphenyl)cyclohexan-1-one;(2R)-2-phenyl-2-pyrrolidin-1-ylcyclohexan-1-one;(2S)-2-phenyl-2-pyrrolidin-1-ylcyclohexan-1-one;(2R)-2-phenyl-2-(trideuteriomethylamino)cyclohexan-1-one
PubChem CID167541871
Molecular FormulaC125H164FN9O10
Molecular Weight1974.76 g/mol
Exact Mass1973.28
IUPAC Name(2S)-2-amino-2-(2-methylphenyl)cyclohexan-1-one;(2S)-2-amino-2-(4-methylphenyl)cyclohexan-1-one;(2S)-2-amino-2-phenylcyclohexan-1-one;(2S)-2-(3-fluorophenyl)-2-(methylamino)cyclohexan-1-one;(2S)-2-(2-methoxyethylamino)-2-phenylcyclohexan-1-one;(2S)-2-(methylamino)-2-(4-methylphenyl)cyclohexan-1-one;(2R)-2-phenyl-2-pyrrolidin-1-ylcyclohexan-1-one;(2S)-2-phenyl-2-pyrrolidin-1-ylcyclohexan-1-one;(2R)-2-phenyl-2-(trideuteriomethylamino)cyclohexan-1-one
SMILESCN[C@]1(c2ccc(C)cc2)CCCCC1=O.CN[C@]1(c2cccc(F)c2)CCCCC1=O.COCCN[C@]1(c2ccccc2)CCCCC1=O.Cc1ccc([C@@]2(N)CCCCC2=O)cc1.Cc1ccccc1[C@@]1(N)CCCCC1=O.N[C@]1(c2ccccc2)CCCCC1=O.O=C1CCCC[C@@]1(c1ccccc1)N1CCCC1.O=C1CCCC[C@]1(c1ccccc1)N1CCCC1.[2H]C([2H])([2H])N[C@@]1(c2ccccc2)CCCCC1=O
InChIInChI=1S/2C16H21NO.C15H21NO2.C14H19NO.C13H16FNO.3C13H17NO.C12H15NO/c2*18-15-10-4-5-11-16(15,17-12-6-7-13-17)14-8-2-1-3-9-14;1-18-12-11-16-15(10-6-5-9-14(15)17)13-7-3-2-4-8-13;1-11-6-8-12(9-7-11)14(15-2)10-4-3-5-13(14)16;1-15-13(8-3-2-7-12(13)16)10-5-4-6-11(14)9-10;1-10-6-2-3-7-11(10)13(14)9-5-4-8-12(13)15;1-10-5-7-11(8-6-10)13(14)9-3-2-4-12(13)15;1-14-13(10-6-5-9-12(13)15)11-7-3-2-4-8-11;13-12(9-5-4-8-11(12)14)10-6-2-1-3-7-10/h2*1-3,8-9H,4-7,10-13H2;2-4,7-8,16H,5-6,9-12H2,1H3;6-9,15H,3-5,10H2,1-2H3;4-6,9,15H,2-3,7-8H2,1H3;2-3,6-7H,4-5,8-9,14H2,1H3;5-8H,2-4,9,14H2,1H3;2-4,7-8,14H,5-6,9-10H2,1H3;1-3,6-7H,4-5,8-9,13H2/t2*16-;15-;14-;4*13-;12-/m100000010/s1/i;;;;;;;1D3;
InChIKeyBHJZHDFANQDITM-YCAXSDCVSA-N
XLogP22.25
TPSA295.52 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001974.76
LogP ≤ 522.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-2-(2-methylphenyl)cyclohexan-1-one;(2S)-2-amino-2-(4-methylphenyl)cyclohexan-1-one;(2S)-2-amino-2-phenylcyclohexan-1-one;(2S)-2-(3-fluorophenyl)-2-(methylamino)cyclohexan-1-one;(2S)-2-(2-methoxyethylamino)-2-phenylcyclohexan-1-one;(2S)-2-(methylamino)-2-(4-methylphenyl)cyclohexan-1-one;(2R)-2-phenyl-2-pyrrolidin-1-ylcyclohexan-1-one;(2S)-2-phenyl-2-pyrrolidin-1-ylcyclohexan-1-one;(2R)-2-phenyl-2-(trideuteriomethylamino)cyclohexan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(2-methylphenyl)cyclohexan-1-one;(2S)-2-amino-2-(4-methylphenyl)cyclohexan-1-one;(2S)-2-amino-2-phenylcyclohexan-1-one;(2S)-2-(3-fluorophenyl)-2-(methylamino)cyclohexan-1-one;(2S)-2-(2-methoxyethylamino)-2-phenylcyclohexan-1-one;(2S)-2-(methylamino)-2-(4-methylphenyl)cyclohexan-1-one;(2R)-2-phenyl-2-pyrrolidin-1-ylcyclohexan-1-one;(2S)-2-phenyl-2-pyrrolidin-1-ylcyclohexan-1-one;(2R)-2-phenyl-2-(trideuteriomethylamino)cyclohexan-1-one?
The IUPAC name of (2S)-2-amino-2-(2-methylphenyl)cyclohexan-1-one;(2S)-2-amino-2-(4-methylphenyl)cyclohexan-1-one;(2S)-2-amino-2-phenylcyclohexan-1-one;(2S)-2-(3-fluorophenyl)-2-(methylamino)cyclohexan-1-one;(2S)-2-(2-methoxyethylamino)-2-phenylcyclohexan-1-one;(2S)-2-(methylamino)-2-(4-methylphenyl)cyclohexan-1-one;(2R)-2-phenyl-2-pyrrolidin-1-ylcyclohexan-1-one;(2S)-2-phenyl-2-pyrrolidin-1-ylcyclohexan-1-one;(2R)-2-phenyl-2-(trideuteriomethylamino)cyclohexan-1-one (CID 167541871) is (2S)-2-amino-2-(2-methylphenyl)cyclohexan-1-one;(2S)-2-amino-2-(4-methylphenyl)cyclohexan-1-one;(2S)-2-amino-2-phenylcyclohexan-1-one;(2S)-2-(3-fluorophenyl)-2-(methylamino)cyclohexan-1-one;(2S)-2-(2-methoxyethylamino)-2-phenylcyclohexan-1-one;(2S)-2-(methylamino)-2-(4-methylphenyl)cyclohexan-1-one;(2R)-2-phenyl-2-pyrrolidin-1-ylcyclohexan-1-one;(2S)-2-phenyl-2-pyrrolidin-1-ylcyclohexan-1-one;(2R)-2-phenyl-2-(trideuteriomethylamino)cyclohexan-1-one.
What is the SMILES notation for (2S)-2-amino-2-(2-methylphenyl)cyclohexan-1-one;(2S)-2-amino-2-(4-methylphenyl)cyclohexan-1-one;(2S)-2-amino-2-phenylcyclohexan-1-one;(2S)-2-(3-fluorophenyl)-2-(methylamino)cyclohexan-1-one;(2S)-2-(2-methoxyethylamino)-2-phenylcyclohexan-1-one;(2S)-2-(methylamino)-2-(4-methylphenyl)cyclohexan-1-one;(2R)-2-phenyl-2-pyrrolidin-1-ylcyclohexan-1-one;(2S)-2-phenyl-2-pyrrolidin-1-ylcyclohexan-1-one;(2R)-2-phenyl-2-(trideuteriomethylamino)cyclohexan-1-one?
The canonical SMILES for (2S)-2-amino-2-(2-methylphenyl)cyclohexan-1-one;(2S)-2-amino-2-(4-methylphenyl)cyclohexan-1-one;(2S)-2-amino-2-phenylcyclohexan-1-one;(2S)-2-(3-fluorophenyl)-2-(methylamino)cyclohexan-1-one;(2S)-2-(2-methoxyethylamino)-2-phenylcyclohexan-1-one;(2S)-2-(methylamino)-2-(4-methylphenyl)cyclohexan-1-one;(2R)-2-phenyl-2-pyrrolidin-1-ylcyclohexan-1-one;(2S)-2-phenyl-2-pyrrolidin-1-ylcyclohexan-1-one;(2R)-2-phenyl-2-(trideuteriomethylamino)cyclohexan-1-one is CN[C@]1(c2ccc(C)cc2)CCCCC1=O.CN[C@]1(c2cccc(F)c2)CCCCC1=O.COCCN[C@]1(c2ccccc2)CCCCC1=O.Cc1ccc([C@@]2(N)CCCCC2=O)cc1.Cc1ccccc1[C@@]1(N)CCCCC1=O.N[C@]1(c2ccccc2)CCCCC1=O.O=C1CCCC[C@@]1(c1ccccc1)N1CCCC1.O=C1CCCC[C@]1(c1ccccc1)N1CCCC1.[2H]C([2H])([2H])N[C@@]1(c2ccccc2)CCCCC1=O.
What is the InChIKey of (2S)-2-amino-2-(2-methylphenyl)cyclohexan-1-one;(2S)-2-amino-2-(4-methylphenyl)cyclohexan-1-one;(2S)-2-amino-2-phenylcyclohexan-1-one;(2S)-2-(3-fluorophenyl)-2-(methylamino)cyclohexan-1-one;(2S)-2-(2-methoxyethylamino)-2-phenylcyclohexan-1-one;(2S)-2-(methylamino)-2-(4-methylphenyl)cyclohexan-1-one;(2R)-2-phenyl-2-pyrrolidin-1-ylcyclohexan-1-one;(2S)-2-phenyl-2-pyrrolidin-1-ylcyclohexan-1-one;(2R)-2-phenyl-2-(trideuteriomethylamino)cyclohexan-1-one?
The InChIKey is BHJZHDFANQDITM-YCAXSDCVSA-N. The full InChI is InChI=1S/2C16H21NO.C15H21NO2.C14H19NO.C13H16FNO.3C13H17NO.C12H15NO/c2*18-15-10-4-5-11-16(15,17-12-6-7-13-17)14-8-2-1-3-9-14;1-18-12-11-16-15(10-6-5-9-14(15)17)13-7-3-2-4-8-13;1-11-6-8-12(9-7-11)14(15-2)10-4-3-5-13(14)16;1-15-13(8-3-2-7-12(13)16)10-5-4-6-11(14)9-10;1-10-6-2-3-7-11(10)13(14)9-5-4-8-12(13)15;1-10-5-7-11(8-6-10)13(14)9-3-2-4-12(13)15;1-14-13(10-6-5-9-12(13)15)11-7-3-2-4-8-11;13-12(9-5-4-8-11(12)14)10-6-2-1-3-7-10/h2*1-3,8-9H,4-7,10-13H2;2-4,7-8,16H,5-6,9-12H2,1H3;6-9,15H,3-5,10H2,1-2H3;4-6,9,15H,2-3,7-8H2,1H3;2-3,6-7H,4-5,8-9,14H2,1H3;5-8H,2-4,9,14H2,1H3;2-4,7-8,14H,5-6,9-10H2,1H3;1-3,6-7H,4-5,8-9,13H2/t2*16-;15-;14-;4*13-;12-/m100000010/s1/i;;;;;;;1D3;.
What are the key properties of (2S)-2-amino-2-(2-methylphenyl)cyclohexan-1-one;(2S)-2-amino-2-(4-methylphenyl)cyclohexan-1-one;(2S)-2-amino-2-phenylcyclohexan-1-one;(2S)-2-(3-fluorophenyl)-2-(methylamino)cyclohexan-1-one;(2S)-2-(2-methoxyethylamino)-2-phenylcyclohexan-1-one;(2S)-2-(methylamino)-2-(4-methylphenyl)cyclohexan-1-one;(2R)-2-phenyl-2-pyrrolidin-1-ylcyclohexan-1-one;(2S)-2-phenyl-2-pyrrolidin-1-ylcyclohexan-1-one;(2R)-2-phenyl-2-(trideuteriomethylamino)cyclohexan-1-one?
(2S)-2-amino-2-(2-methylphenyl)cyclohexan-1-one;(2S)-2-amino-2-(4-methylphenyl)cyclohexan-1-one;(2S)-2-amino-2-phenylcyclohexan-1-one;(2S)-2-(3-fluorophenyl)-2-(methylamino)cyclohexan-1-one;(2S)-2-(2-methoxyethylamino)-2-phenylcyclohexan-1-one;(2S)-2-(methylamino)-2-(4-methylphenyl)cyclohexan-1-one;(2R)-2-phenyl-2-pyrrolidin-1-ylcyclohexan-1-one;(2S)-2-phenyl-2-pyrrolidin-1-ylcyclohexan-1-one;(2R)-2-phenyl-2-(trideuteriomethylamino)cyclohexan-1-one has a molecular weight of 1974.76 g/mol, XLogP of 22.25, 19 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(2-methylphenyl)cyclohexan-1-one;(2S)-2-amino-2-(4-methylphenyl)cyclohexan-1-one;(2S)-2-amino-2-phenylcyclohexan-1-one;(2S)-2-(3-fluorophenyl)-2-(methylamino)cyclohexan-1-one;(2S)-2-(2-methoxyethylamino)-2-phenylcyclohexan-1-one;(2S)-2-(methylamino)-2-(4-methylphenyl)cyclohexan-1-one;(2R)-2-phenyl-2-pyrrolidin-1-ylcyclohexan-1-one;(2S)-2-phenyl-2-pyrrolidin-1-ylcyclohexan-1-one;(2R)-2-phenyl-2-(trideuteriomethylamino)cyclohexan-1-one is sourced from PubChem (CID 167541871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).