(3S)-4-cyclohexyl-3-(dimethylamino)butan-2-one

C12H23NO — CID 59048267

IUPAC(3S)-4-cyclohexyl-3-(dimethylamino)butan-2-one
SMILESCC(=O)[C@H](CC1CCCCC1)N(C)C
InChIInChI=1S/C12H23NO/c1-10(14)12(13(2)3)9-11-7-5-4-6-8-11/h11-12H,4-9H2,1-3H3/t12-/m0/s1
InChIKeyCGJKRACUSIYYML-LBPRGKRZSA-N
MW197.32 g/mol
LogP2.48
Rot. Bonds4

About (3S)-4-cyclohexyl-3-(dimethylamino)butan-2-one

(3S)-4-cyclohexyl-3-(dimethylamino)butan-2-one (PubChem CID 59048267) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is (3S)-4-cyclohexyl-3-(dimethylamino)butan-2-one.

Molecular Properties

Compound Name(3S)-4-cyclohexyl-3-(dimethylamino)butan-2-one
PubChem CID59048267
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name(3S)-4-cyclohexyl-3-(dimethylamino)butan-2-one
SMILESCC(=O)[C@H](CC1CCCCC1)N(C)C
InChIInChI=1S/C12H23NO/c1-10(14)12(13(2)3)9-11-7-5-4-6-8-11/h11-12H,4-9H2,1-3H3/t12-/m0/s1
InChIKeyCGJKRACUSIYYML-LBPRGKRZSA-N
XLogP2.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-cyclohexyl-3-(dimethylamino)butan-2-one?
The IUPAC name of (3S)-4-cyclohexyl-3-(dimethylamino)butan-2-one (CID 59048267) is (3S)-4-cyclohexyl-3-(dimethylamino)butan-2-one.
What is the SMILES notation for (3S)-4-cyclohexyl-3-(dimethylamino)butan-2-one?
The canonical SMILES for (3S)-4-cyclohexyl-3-(dimethylamino)butan-2-one is CC(=O)[C@H](CC1CCCCC1)N(C)C.
What is the InChIKey of (3S)-4-cyclohexyl-3-(dimethylamino)butan-2-one?
The InChIKey is CGJKRACUSIYYML-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H23NO/c1-10(14)12(13(2)3)9-11-7-5-4-6-8-11/h11-12H,4-9H2,1-3H3/t12-/m0/s1.
What are the key properties of (3S)-4-cyclohexyl-3-(dimethylamino)butan-2-one?
(3S)-4-cyclohexyl-3-(dimethylamino)butan-2-one has a molecular weight of 197.32 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-cyclohexyl-3-(dimethylamino)butan-2-one is sourced from PubChem (CID 59048267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).