N-(1-ethynylcyclohexyl)-2-phenoxyaniline

C20H21NO — CID 18318060

IUPACN-(1-ethynylcyclohexyl)-2-phenoxyaniline
SMILESC#CC1(Nc2ccccc2Oc2ccccc2)CCCCC1
InChIInChI=1S/C20H21NO/c1-2-20(15-9-4-10-16-20)21-18-13-7-8-14-19(18)22-17-11-5-3-6-12-17/h1,3,5-8,11-14,21H,4,9-10,15-16H2
InChIKeyLGIJMIWUAFFSJQ-UHFFFAOYSA-N
MW291.39 g/mol
LogP5.23
Rot. Bonds4

About N-(1-ethynylcyclohexyl)-2-phenoxyaniline

N-(1-ethynylcyclohexyl)-2-phenoxyaniline (PubChem CID 18318060) has the molecular formula C20H21NO and a molecular weight of 291.39 g/mol. Its IUPAC name is N-(1-ethynylcyclohexyl)-2-phenoxyaniline.

Molecular Properties

Compound NameN-(1-ethynylcyclohexyl)-2-phenoxyaniline
PubChem CID18318060
Molecular FormulaC20H21NO
Molecular Weight291.39 g/mol
Exact Mass291.16
IUPAC NameN-(1-ethynylcyclohexyl)-2-phenoxyaniline
SMILESC#CC1(Nc2ccccc2Oc2ccccc2)CCCCC1
InChIInChI=1S/C20H21NO/c1-2-20(15-9-4-10-16-20)21-18-13-7-8-14-19(18)22-17-11-5-3-6-12-17/h1,3,5-8,11-14,21H,4,9-10,15-16H2
InChIKeyLGIJMIWUAFFSJQ-UHFFFAOYSA-N
XLogP5.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.39
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethynylcyclohexyl)-2-phenoxyaniline?
The IUPAC name of N-(1-ethynylcyclohexyl)-2-phenoxyaniline (CID 18318060) is N-(1-ethynylcyclohexyl)-2-phenoxyaniline.
What is the SMILES notation for N-(1-ethynylcyclohexyl)-2-phenoxyaniline?
The canonical SMILES for N-(1-ethynylcyclohexyl)-2-phenoxyaniline is C#CC1(Nc2ccccc2Oc2ccccc2)CCCCC1.
What is the InChIKey of N-(1-ethynylcyclohexyl)-2-phenoxyaniline?
The InChIKey is LGIJMIWUAFFSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO/c1-2-20(15-9-4-10-16-20)21-18-13-7-8-14-19(18)22-17-11-5-3-6-12-17/h1,3,5-8,11-14,21H,4,9-10,15-16H2.
What are the key properties of N-(1-ethynylcyclohexyl)-2-phenoxyaniline?
N-(1-ethynylcyclohexyl)-2-phenoxyaniline has a molecular weight of 291.39 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethynylcyclohexyl)-2-phenoxyaniline is sourced from PubChem (CID 18318060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).