[(1R,2R)-2-[3-(dimethylamino)propyl-methylamino]cyclohexyl] benzoate

C19H30N2O2 — CID 24837155

IUPAC[(1R,2R)-2-[3-(dimethylamino)propyl-methylamino]cyclohexyl] benzoate
SMILESCN(C)CCCN(C)[C@@H]1CCCC[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C19H30N2O2/c1-20(2)14-9-15-21(3)17-12-7-8-13-18(17)23-19(22)16-10-5-4-6-11-16/h4-6,10-11,17-18H,7-9,12-15H2,1-3H3/t17-,18-/m1/s1
InChIKeyHJUOJAYCHJBENW-QZTJIDSGSA-N
MW318.46 g/mol
LogP3.04
Rot. Bonds7

About [(1R,2R)-2-[3-(dimethylamino)propyl-methylamino]cyclohexyl] benzoate

[(1R,2R)-2-[3-(dimethylamino)propyl-methylamino]cyclohexyl] benzoate (PubChem CID 24837155) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is [(1R,2R)-2-[3-(dimethylamino)propyl-methylamino]cyclohexyl] benzoate.

Molecular Properties

Compound Name[(1R,2R)-2-[3-(dimethylamino)propyl-methylamino]cyclohexyl] benzoate
PubChem CID24837155
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Name[(1R,2R)-2-[3-(dimethylamino)propyl-methylamino]cyclohexyl] benzoate
SMILESCN(C)CCCN(C)[C@@H]1CCCC[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C19H30N2O2/c1-20(2)14-9-15-21(3)17-12-7-8-13-18(17)23-19(22)16-10-5-4-6-11-16/h4-6,10-11,17-18H,7-9,12-15H2,1-3H3/t17-,18-/m1/s1
InChIKeyHJUOJAYCHJBENW-QZTJIDSGSA-N
XLogP3.04
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl] benzoate
CID 44722542
[(1S,2R)-2-hydroxycycloheptyl] benzoate
CID 56958407
2-[3-(dimethylamino)propyl-methylamino]cyclohexane-1-carboxylic acid
CID 55226608
2-[3-(dimethylamino)propyl-methylamino]cyclohexan-1-ol
CID 63698872
[(1S,2S)-2-bromocyclooctyl] benzoate
CID 135055560
methyl 3-[methyl-[(1R,2R)-2-phenoxycyclohexyl]amino]propanoate
CID 129463418
[4-(hydroxymethyl)-2-bicyclo[2.1.1]hexanyl] benzoate
CID 146435073
[(1S,2S)-2-(N-methylanilino)cyclohexyl] acetate
CID 100993508
[(1S,2R,7R)-2-benzoyloxy-7-methoxycycloheptyl]methyl-methylmercury
CID 10027987
[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl] benzoate
CID 177439885
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
[(1R,2R)-2-prop-2-enoxycyclopentyl] benzoate
CID 11334083

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[3-(dimethylamino)propyl-methylamino]cyclohexyl] benzoate?
The IUPAC name of [(1R,2R)-2-[3-(dimethylamino)propyl-methylamino]cyclohexyl] benzoate (CID 24837155) is [(1R,2R)-2-[3-(dimethylamino)propyl-methylamino]cyclohexyl] benzoate.
What is the SMILES notation for [(1R,2R)-2-[3-(dimethylamino)propyl-methylamino]cyclohexyl] benzoate?
The canonical SMILES for [(1R,2R)-2-[3-(dimethylamino)propyl-methylamino]cyclohexyl] benzoate is CN(C)CCCN(C)[C@@H]1CCCC[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1R,2R)-2-[3-(dimethylamino)propyl-methylamino]cyclohexyl] benzoate?
The InChIKey is HJUOJAYCHJBENW-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-20(2)14-9-15-21(3)17-12-7-8-13-18(17)23-19(22)16-10-5-4-6-11-16/h4-6,10-11,17-18H,7-9,12-15H2,1-3H3/t17-,18-/m1/s1.
What are the key properties of [(1R,2R)-2-[3-(dimethylamino)propyl-methylamino]cyclohexyl] benzoate?
[(1R,2R)-2-[3-(dimethylamino)propyl-methylamino]cyclohexyl] benzoate has a molecular weight of 318.46 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-[3-(dimethylamino)propyl-methylamino]cyclohexyl] benzoate is sourced from PubChem (CID 24837155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).