ethyl 4-[1-(2-hydroxyphenyl)ethylamino]cyclohexane-1-carboxylate

C17H25NO3 — CID 60932980

IUPACethyl 4-[1-(2-hydroxyphenyl)ethylamino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(NC(C)c2ccccc2O)CC1
InChIInChI=1S/C17H25NO3/c1-3-21-17(20)13-8-10-14(11-9-13)18-12(2)15-6-4-5-7-16(15)19/h4-7,12-14,18-19H,3,8-11H2,1-2H3
InChIKeyIRNIRUUWAASXBJ-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.16
Rot. Bonds5

About ethyl 4-[1-(2-hydroxyphenyl)ethylamino]cyclohexane-1-carboxylate

ethyl 4-[1-(2-hydroxyphenyl)ethylamino]cyclohexane-1-carboxylate (PubChem CID 60932980) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is ethyl 4-[1-(2-hydroxyphenyl)ethylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(2-hydroxyphenyl)ethylamino]cyclohexane-1-carboxylate
PubChem CID60932980
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nameethyl 4-[1-(2-hydroxyphenyl)ethylamino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(NC(C)c2ccccc2O)CC1
InChIInChI=1S/C17H25NO3/c1-3-21-17(20)13-8-10-14(11-9-13)18-12(2)15-6-4-5-7-16(15)19/h4-7,12-14,18-19H,3,8-11H2,1-2H3
InChIKeyIRNIRUUWAASXBJ-UHFFFAOYSA-N
XLogP3.16
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(2-hydroxyphenyl)ethylamino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[1-(2-hydroxyphenyl)ethylamino]cyclohexane-1-carboxylate (CID 60932980) is ethyl 4-[1-(2-hydroxyphenyl)ethylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(2-hydroxyphenyl)ethylamino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(2-hydroxyphenyl)ethylamino]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(NC(C)c2ccccc2O)CC1.
What is the InChIKey of ethyl 4-[1-(2-hydroxyphenyl)ethylamino]cyclohexane-1-carboxylate?
The InChIKey is IRNIRUUWAASXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-3-21-17(20)13-8-10-14(11-9-13)18-12(2)15-6-4-5-7-16(15)19/h4-7,12-14,18-19H,3,8-11H2,1-2H3.
What are the key properties of ethyl 4-[1-(2-hydroxyphenyl)ethylamino]cyclohexane-1-carboxylate?
ethyl 4-[1-(2-hydroxyphenyl)ethylamino]cyclohexane-1-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(2-hydroxyphenyl)ethylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 60932980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).