(3S)-4-cyclohexyl-3-methyl-3-(methylamino)butan-2-one

C12H23NO — CID 155643549

IUPAC(3S)-4-cyclohexyl-3-methyl-3-(methylamino)butan-2-one
SMILESCN[C@@](C)(CC1CCCCC1)C(C)=O
InChIInChI=1S/C12H23NO/c1-10(14)12(2,13-3)9-11-7-5-4-6-8-11/h11,13H,4-9H2,1-3H3/t12-/m0/s1
InChIKeyMCEXLDQRCCCWAZ-LBPRGKRZSA-N
MW197.32 g/mol
LogP2.52
Rot. Bonds4

About (3S)-4-cyclohexyl-3-methyl-3-(methylamino)butan-2-one

(3S)-4-cyclohexyl-3-methyl-3-(methylamino)butan-2-one (PubChem CID 155643549) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is (3S)-4-cyclohexyl-3-methyl-3-(methylamino)butan-2-one.

Molecular Properties

Compound Name(3S)-4-cyclohexyl-3-methyl-3-(methylamino)butan-2-one
PubChem CID155643549
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name(3S)-4-cyclohexyl-3-methyl-3-(methylamino)butan-2-one
SMILESCN[C@@](C)(CC1CCCCC1)C(C)=O
InChIInChI=1S/C12H23NO/c1-10(14)12(2,13-3)9-11-7-5-4-6-8-11/h11,13H,4-9H2,1-3H3/t12-/m0/s1
InChIKeyMCEXLDQRCCCWAZ-LBPRGKRZSA-N
XLogP2.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-5-cyclohexyl-3-methyl-3-(methylamino)pentan-2-one
CID 155643546
N-(2-cyclohexylethyl)-N,2-dimethyl-2-(methylamino)propanamide
CID 115165847
carbamic acid;2,2,2-tribromoethylcyclohexane
CID 70540306
N-(cyclohexylmethyl)-N,2-dimethyl-2-(methylamino)propanamide
CID 62845802
3-(cyclopentylmethoxy)-2-methyl-2-(methylamino)propanoic acid
CID 66324387
3-cyclohexyl-3-methylbutan-2-one
CID 20782049
1-cyclohexyl-2-methylpropan-2-ol;ethane
CID 91251798
1-cyclopentyl-2-methylpropan-2-ol
CID 18424051
(2S)-2-[[(1S)-1-acetyloxyethoxy]carbonylamino]-3-cyclopentyl-2-methylpropanoic acid
CID 67172552
methyl 6-(cyclohexylmethoxy)-2-methyl-2-(methylamino)hexanoate
CID 62381935
2-amino-1-cyclohexylpropan-2-ol
CID 57094409
1-(2-cyclopentylethyl)-1,3-dimethylurea
CID 115169542

Frequently Asked Questions

What is the IUPAC name of (3S)-4-cyclohexyl-3-methyl-3-(methylamino)butan-2-one?
The IUPAC name of (3S)-4-cyclohexyl-3-methyl-3-(methylamino)butan-2-one (CID 155643549) is (3S)-4-cyclohexyl-3-methyl-3-(methylamino)butan-2-one.
What is the SMILES notation for (3S)-4-cyclohexyl-3-methyl-3-(methylamino)butan-2-one?
The canonical SMILES for (3S)-4-cyclohexyl-3-methyl-3-(methylamino)butan-2-one is CN[C@@](C)(CC1CCCCC1)C(C)=O.
What is the InChIKey of (3S)-4-cyclohexyl-3-methyl-3-(methylamino)butan-2-one?
The InChIKey is MCEXLDQRCCCWAZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H23NO/c1-10(14)12(2,13-3)9-11-7-5-4-6-8-11/h11,13H,4-9H2,1-3H3/t12-/m0/s1.
What are the key properties of (3S)-4-cyclohexyl-3-methyl-3-(methylamino)butan-2-one?
(3S)-4-cyclohexyl-3-methyl-3-(methylamino)butan-2-one has a molecular weight of 197.32 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-cyclohexyl-3-methyl-3-(methylamino)butan-2-one is sourced from PubChem (CID 155643549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).