(2S)-1-(3,4-dimethylcyclohexyl)-2-(methylamino)propan-1-one

C12H23NO — CID 164654164

IUPAC(2S)-1-(3,4-dimethylcyclohexyl)-2-(methylamino)propan-1-one
SMILESCN[C@@H](C)C(=O)C1CCC(C)C(C)C1
InChIInChI=1S/C12H23NO/c1-8-5-6-11(7-9(8)2)12(14)10(3)13-4/h8-11,13H,5-7H2,1-4H3/t8?,9?,10-,11?/m0/s1
InChIKeyLMLDGHIVQLCAAS-MWJCJQSMSA-N
MW197.32 g/mol
LogP2.24
Rot. Bonds3

About (2S)-1-(3,4-dimethylcyclohexyl)-2-(methylamino)propan-1-one

(2S)-1-(3,4-dimethylcyclohexyl)-2-(methylamino)propan-1-one (PubChem CID 164654164) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is (2S)-1-(3,4-dimethylcyclohexyl)-2-(methylamino)propan-1-one.

Molecular Properties

Compound Name(2S)-1-(3,4-dimethylcyclohexyl)-2-(methylamino)propan-1-one
PubChem CID164654164
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name(2S)-1-(3,4-dimethylcyclohexyl)-2-(methylamino)propan-1-one
SMILESCN[C@@H](C)C(=O)C1CCC(C)C(C)C1
InChIInChI=1S/C12H23NO/c1-8-5-6-11(7-9(8)2)12(14)10(3)13-4/h8-11,13H,5-7H2,1-4H3/t8?,9?,10-,11?/m0/s1
InChIKeyLMLDGHIVQLCAAS-MWJCJQSMSA-N
XLogP2.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-(3,4-dimethylcyclohexyl)-2-methylbutan-1-one
CID 116612177
1-(3,4-dimethylcyclohexyl)-2-methylsulfonylpropan-1-one
CID 114975406
2-amino-1-(3,4-dimethylcyclohexyl)ethanone
CID 116548380
1-(3,4-dimethylcyclohexyl)-2-ethoxybutan-1-one
CID 116707440
1-(3,4-dimethylcyclohexyl)-2-propan-2-yloxyethanone
CID 105105339
cyclopentyl-(3,4-dimethylcyclohexyl)methanone
CID 64739226
1-(3,4-dimethylcyclohexyl)-2,2,2-trifluoroethanone
CID 64738824
(2S)-2-(methylamino)-N-(2-methylcyclopropyl)propanamide
CID 126982180
1-(3,4-dimethylcyclohexyl)-2-(2-methylpropylsulfanyl)ethanone
CID 65137650
tert-butyl (1S)-3,4-dimethylcyclohexane-1-carboxylate
CID 118389091
(3-aminocyclopentyl)-(3,4-dimethylcyclohexyl)methanone
CID 116587119
1-(3,4-dimethylcyclohexyl)-4,5-dimethyloctan-1-one
CID 90160805

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,4-dimethylcyclohexyl)-2-(methylamino)propan-1-one?
The IUPAC name of (2S)-1-(3,4-dimethylcyclohexyl)-2-(methylamino)propan-1-one (CID 164654164) is (2S)-1-(3,4-dimethylcyclohexyl)-2-(methylamino)propan-1-one.
What is the SMILES notation for (2S)-1-(3,4-dimethylcyclohexyl)-2-(methylamino)propan-1-one?
The canonical SMILES for (2S)-1-(3,4-dimethylcyclohexyl)-2-(methylamino)propan-1-one is CN[C@@H](C)C(=O)C1CCC(C)C(C)C1.
What is the InChIKey of (2S)-1-(3,4-dimethylcyclohexyl)-2-(methylamino)propan-1-one?
The InChIKey is LMLDGHIVQLCAAS-MWJCJQSMSA-N. The full InChI is InChI=1S/C12H23NO/c1-8-5-6-11(7-9(8)2)12(14)10(3)13-4/h8-11,13H,5-7H2,1-4H3/t8?,9?,10-,11?/m0/s1.
What are the key properties of (2S)-1-(3,4-dimethylcyclohexyl)-2-(methylamino)propan-1-one?
(2S)-1-(3,4-dimethylcyclohexyl)-2-(methylamino)propan-1-one has a molecular weight of 197.32 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,4-dimethylcyclohexyl)-2-(methylamino)propan-1-one is sourced from PubChem (CID 164654164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).