[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl] benzoate

C16H23NO2 — CID 44722542

IUPAC[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl] benzoate
SMILESCN(C)C[C@@H]1CCCC[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C16H23NO2/c1-17(2)12-14-10-6-7-11-15(14)19-16(18)13-8-4-3-5-9-13/h3-5,8-9,14-15H,6-7,10-12H2,1-2H3/t14-,15+/m0/s1
InChIKeyOYIQBJVQPZHJHK-LSDHHAIUSA-N
MW261.37 g/mol
LogP2.96
Rot. Bonds4

About [(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl] benzoate

[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl] benzoate (PubChem CID 44722542) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is [(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl] benzoate.

Molecular Properties

Compound Name[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl] benzoate
PubChem CID44722542
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl] benzoate
SMILESCN(C)C[C@@H]1CCCC[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C16H23NO2/c1-17(2)12-14-10-6-7-11-15(14)19-16(18)13-8-4-3-5-9-13/h3-5,8-9,14-15H,6-7,10-12H2,1-2H3/t14-,15+/m0/s1
InChIKeyOYIQBJVQPZHJHK-LSDHHAIUSA-N
XLogP2.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl] 2-bromobenzoate
CID 7740346
[(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl] (E)-3-phenylprop-2-enoate
CID 7721930
[(1R,2R)-2-[3-(dimethylamino)propyl-methylamino]cyclohexyl] benzoate
CID 24837155
[(1S,2R)-2-hydroxycycloheptyl] benzoate
CID 56958407
[(1S,2S)-2-bromocyclooctyl] benzoate
CID 135055560
(2-ethylcyclohexyl) 4-methylbenzoate
CID 577069
[(1S,2R)-2-benzoyloxycyclohexyl]methyl-hexyl-dimethylazanium bromide
CID 24837068
[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl] N-(2-propoxyphenyl)carbamate
CID 44724516
[(1R,2R)-2-[(dimethylamino)methyl]cycloheptyl] butanoate
CID 100985532
[(1S,2R,7R)-2-benzoyloxy-7-methoxycycloheptyl]methyl-methylmercury
CID 10027987
[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl] benzoate
CID 177439885
[2-[(dimethylamino)methyl]cyclohexyl] N-(2-heptoxyphenyl)carbamate
CID 23277001

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl] benzoate?
The IUPAC name of [(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl] benzoate (CID 44722542) is [(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl] benzoate.
What is the SMILES notation for [(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl] benzoate?
The canonical SMILES for [(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl] benzoate is CN(C)C[C@@H]1CCCC[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl] benzoate?
The InChIKey is OYIQBJVQPZHJHK-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H23NO2/c1-17(2)12-14-10-6-7-11-15(14)19-16(18)13-8-4-3-5-9-13/h3-5,8-9,14-15H,6-7,10-12H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of [(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl] benzoate?
[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl] benzoate has a molecular weight of 261.37 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl] benzoate is sourced from PubChem (CID 44722542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).