[(1S,2R)-2-(dimethylamino)-1-phenylpropyl] cyclohexanecarboxylate

C18H27NO2 — CID 166437160

IUPAC[(1S,2R)-2-(dimethylamino)-1-phenylpropyl] cyclohexanecarboxylate
SMILESC[C@H]([C@@H](OC(=O)C1CCCCC1)c1ccccc1)N(C)C
InChIInChI=1S/C18H27NO2/c1-14(19(2)3)17(15-10-6-4-7-11-15)21-18(20)16-12-8-5-9-13-16/h4,6-7,10-11,14,16-17H,5,8-9,12-13H2,1-3H3/t14-,17-/m1/s1
InChIKeyJDENVEMBJNTFGK-RHSMWYFYSA-N
MW289.42 g/mol
LogP3.80
Rot. Bonds5

About [(1S,2R)-2-(dimethylamino)-1-phenylpropyl] cyclohexanecarboxylate

[(1S,2R)-2-(dimethylamino)-1-phenylpropyl] cyclohexanecarboxylate (PubChem CID 166437160) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is [(1S,2R)-2-(dimethylamino)-1-phenylpropyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[(1S,2R)-2-(dimethylamino)-1-phenylpropyl] cyclohexanecarboxylate
PubChem CID166437160
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name[(1S,2R)-2-(dimethylamino)-1-phenylpropyl] cyclohexanecarboxylate
SMILESC[C@H]([C@@H](OC(=O)C1CCCCC1)c1ccccc1)N(C)C
InChIInChI=1S/C18H27NO2/c1-14(19(2)3)17(15-10-6-4-7-11-15)21-18(20)16-12-8-5-9-13-16/h4,6-7,10-11,14,16-17H,5,8-9,12-13H2,1-3H3/t14-,17-/m1/s1
InChIKeyJDENVEMBJNTFGK-RHSMWYFYSA-N
XLogP3.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-(dimethylamino)-1-phenylpropyl] cyclohexanecarboxylate?
The IUPAC name of [(1S,2R)-2-(dimethylamino)-1-phenylpropyl] cyclohexanecarboxylate (CID 166437160) is [(1S,2R)-2-(dimethylamino)-1-phenylpropyl] cyclohexanecarboxylate.
What is the SMILES notation for [(1S,2R)-2-(dimethylamino)-1-phenylpropyl] cyclohexanecarboxylate?
The canonical SMILES for [(1S,2R)-2-(dimethylamino)-1-phenylpropyl] cyclohexanecarboxylate is C[C@H]([C@@H](OC(=O)C1CCCCC1)c1ccccc1)N(C)C.
What is the InChIKey of [(1S,2R)-2-(dimethylamino)-1-phenylpropyl] cyclohexanecarboxylate?
The InChIKey is JDENVEMBJNTFGK-RHSMWYFYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-14(19(2)3)17(15-10-6-4-7-11-15)21-18(20)16-12-8-5-9-13-16/h4,6-7,10-11,14,16-17H,5,8-9,12-13H2,1-3H3/t14-,17-/m1/s1.
What are the key properties of [(1S,2R)-2-(dimethylamino)-1-phenylpropyl] cyclohexanecarboxylate?
[(1S,2R)-2-(dimethylamino)-1-phenylpropyl] cyclohexanecarboxylate has a molecular weight of 289.42 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-(dimethylamino)-1-phenylpropyl] cyclohexanecarboxylate is sourced from PubChem (CID 166437160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).