[(1S,2S)-2-(N-methylanilino)cyclohexyl] acetate

C15H21NO2 — CID 100993508

IUPAC[(1S,2S)-2-(N-methylanilino)cyclohexyl] acetate
SMILESCC(=O)O[C@H]1CCCC[C@@H]1N(C)c1ccccc1
InChIInChI=1S/C15H21NO2/c1-12(17)18-15-11-7-6-10-14(15)16(2)13-8-4-3-5-9-13/h3-5,8-9,14-15H,6-7,10-11H2,1-2H3/t14-,15-/m0/s1
InChIKeyKORMTWPHYDMXDK-GJZGRUSLSA-N
MW247.34 g/mol
LogP3.00
Rot. Bonds3

About [(1S,2S)-2-(N-methylanilino)cyclohexyl] acetate

[(1S,2S)-2-(N-methylanilino)cyclohexyl] acetate (PubChem CID 100993508) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is [(1S,2S)-2-(N-methylanilino)cyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,2S)-2-(N-methylanilino)cyclohexyl] acetate
PubChem CID100993508
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name[(1S,2S)-2-(N-methylanilino)cyclohexyl] acetate
SMILESCC(=O)O[C@H]1CCCC[C@@H]1N(C)c1ccccc1
InChIInChI=1S/C15H21NO2/c1-12(17)18-15-11-7-6-10-14(15)16(2)13-8-4-3-5-9-13/h3-5,8-9,14-15H,6-7,10-11H2,1-2H3/t14-,15-/m0/s1
InChIKeyKORMTWPHYDMXDK-GJZGRUSLSA-N
XLogP3.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-(N-methylanilino)cyclohexyl] acetate?
The IUPAC name of [(1S,2S)-2-(N-methylanilino)cyclohexyl] acetate (CID 100993508) is [(1S,2S)-2-(N-methylanilino)cyclohexyl] acetate.
What is the SMILES notation for [(1S,2S)-2-(N-methylanilino)cyclohexyl] acetate?
The canonical SMILES for [(1S,2S)-2-(N-methylanilino)cyclohexyl] acetate is CC(=O)O[C@H]1CCCC[C@@H]1N(C)c1ccccc1.
What is the InChIKey of [(1S,2S)-2-(N-methylanilino)cyclohexyl] acetate?
The InChIKey is KORMTWPHYDMXDK-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H21NO2/c1-12(17)18-15-11-7-6-10-14(15)16(2)13-8-4-3-5-9-13/h3-5,8-9,14-15H,6-7,10-11H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of [(1S,2S)-2-(N-methylanilino)cyclohexyl] acetate?
[(1S,2S)-2-(N-methylanilino)cyclohexyl] acetate has a molecular weight of 247.34 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-(N-methylanilino)cyclohexyl] acetate is sourced from PubChem (CID 100993508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).