3-[2-(4-cyanophenoxy)ethylamino]cyclohexane-1-carboxylic acid

C16H20N2O3 — CID 63042104

IUPAC3-[2-(4-cyanophenoxy)ethylamino]cyclohexane-1-carboxylic acid
SMILESN#Cc1ccc(OCCNC2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C16H20N2O3/c17-11-12-4-6-15(7-5-12)21-9-8-18-14-3-1-2-13(10-14)16(19)20/h4-7,13-14,18H,1-3,8-10H2,(H,19,20)
InChIKeyQVOOVVJLTIYXTG-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.17
Rot. Bonds6

About 3-[2-(4-cyanophenoxy)ethylamino]cyclohexane-1-carboxylic acid

3-[2-(4-cyanophenoxy)ethylamino]cyclohexane-1-carboxylic acid (PubChem CID 63042104) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-[2-(4-cyanophenoxy)ethylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-cyanophenoxy)ethylamino]cyclohexane-1-carboxylic acid
PubChem CID63042104
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-[2-(4-cyanophenoxy)ethylamino]cyclohexane-1-carboxylic acid
SMILESN#Cc1ccc(OCCNC2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C16H20N2O3/c17-11-12-4-6-15(7-5-12)21-9-8-18-14-3-1-2-13(10-14)16(19)20/h4-7,13-14,18H,1-3,8-10H2,(H,19,20)
InChIKeyQVOOVVJLTIYXTG-UHFFFAOYSA-N
XLogP2.17
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-methoxyphenoxy)ethylamino]cyclohexane-1-carboxylic acid
CID 63042624
4-[2-(cyclopentylamino)ethoxy]benzonitrile
CID 2199873
3-[2-(2,5-dimethylphenoxy)ethylamino]cyclohexane-1-carboxylic acid
CID 63043519
4-[2-[(3-methylcyclohexyl)amino]ethoxy]benzoic acid
CID 103237686
4-[2-(4-methoxyphenoxy)ethylamino]cyclohexane-1-carboxylic acid
CID 60810220
3-(2-aminoethylamino)cyclohexane-1-carboxylic acid
CID 63652681
4-[2-[[(2R,3S)-2-methyloxolan-3-yl]amino]ethoxy]benzonitrile
CID 97101796
(3R)-N-[2-(4-cyanophenoxy)ethyl]-3-methylpyrrolidine-1-carboxamide
CID 97023654
cis-(1S,3R)-3-[2-(3,4-difluorophenoxy)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 124614733
methyl (3S)-1-[2-(4-cyanophenoxy)ethyl]piperidine-3-carboxylate
CID 79037643
3-(2-pyridin-2-ylethylamino)cyclohexane-1-carboxylic acid
CID 63043512
1-[2-(4-cyanophenoxy)ethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63720877

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-cyanophenoxy)ethylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[2-(4-cyanophenoxy)ethylamino]cyclohexane-1-carboxylic acid (CID 63042104) is 3-[2-(4-cyanophenoxy)ethylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[2-(4-cyanophenoxy)ethylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[2-(4-cyanophenoxy)ethylamino]cyclohexane-1-carboxylic acid is N#Cc1ccc(OCCNC2CCCC(C(=O)O)C2)cc1.
What is the InChIKey of 3-[2-(4-cyanophenoxy)ethylamino]cyclohexane-1-carboxylic acid?
The InChIKey is QVOOVVJLTIYXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c17-11-12-4-6-15(7-5-12)21-9-8-18-14-3-1-2-13(10-14)16(19)20/h4-7,13-14,18H,1-3,8-10H2,(H,19,20).
What are the key properties of 3-[2-(4-cyanophenoxy)ethylamino]cyclohexane-1-carboxylic acid?
3-[2-(4-cyanophenoxy)ethylamino]cyclohexane-1-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-cyanophenoxy)ethylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63042104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).