3-[1-(3-cyanophenyl)ethylamino]cyclohexane-1-carboxylic acid

C16H20N2O2 — CID 65066622

IUPAC3-[1-(3-cyanophenyl)ethylamino]cyclohexane-1-carboxylic acid
SMILESCC(NC1CCCC(C(=O)O)C1)c1cccc(C#N)c1
InChIInChI=1S/C16H20N2O2/c1-11(13-5-2-4-12(8-13)10-17)18-15-7-3-6-14(9-15)16(19)20/h2,4-5,8,11,14-15,18H,3,6-7,9H2,1H3,(H,19,20)
InChIKeyDBMYPJJKPZJQDZ-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.85
Rot. Bonds4

About 3-[1-(3-cyanophenyl)ethylamino]cyclohexane-1-carboxylic acid

3-[1-(3-cyanophenyl)ethylamino]cyclohexane-1-carboxylic acid (PubChem CID 65066622) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-[1-(3-cyanophenyl)ethylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-(3-cyanophenyl)ethylamino]cyclohexane-1-carboxylic acid
PubChem CID65066622
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name3-[1-(3-cyanophenyl)ethylamino]cyclohexane-1-carboxylic acid
SMILESCC(NC1CCCC(C(=O)O)C1)c1cccc(C#N)c1
InChIInChI=1S/C16H20N2O2/c1-11(13-5-2-4-12(8-13)10-17)18-15-7-3-6-14(9-15)16(19)20/h2,4-5,8,11,14-15,18H,3,6-7,9H2,1H3,(H,19,20)
InChIKeyDBMYPJJKPZJQDZ-UHFFFAOYSA-N
XLogP2.85
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(3-methoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 65066771
3-[1-[(4-methylcyclohexyl)amino]ethyl]benzonitrile
CID 43761537
3-[1-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethyl]benzonitrile
CID 65471212
3-[1-[(1,2-dimethylpiperidin-4-yl)amino]ethyl]benzonitrile
CID 81342944
3-[1-[(4-ethylcyclohexyl)amino]ethyl]benzonitrile
CID 61466987
3-[[(1S)-1-(4-bromophenyl)ethyl]amino]cyclohexane-1-carboxylic acid
CID 114985913
3-[1-(4-fluorophenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 65066345
3-(1-pyridin-4-ylethylamino)cyclohexane-1-carboxylic acid
CID 65066385
3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]cyclohexane-1-carboxylic acid
CID 104881581
3-[1-(4-iodophenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 114083263
3-[1-[(1-methylpiperidin-4-yl)amino]ethyl]benzonitrile
CID 43775849
3-[1-(cyclobutylmethylamino)ethyl]benzonitrile
CID 43775260

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-cyanophenyl)ethylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[1-(3-cyanophenyl)ethylamino]cyclohexane-1-carboxylic acid (CID 65066622) is 3-[1-(3-cyanophenyl)ethylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[1-(3-cyanophenyl)ethylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[1-(3-cyanophenyl)ethylamino]cyclohexane-1-carboxylic acid is CC(NC1CCCC(C(=O)O)C1)c1cccc(C#N)c1.
What is the InChIKey of 3-[1-(3-cyanophenyl)ethylamino]cyclohexane-1-carboxylic acid?
The InChIKey is DBMYPJJKPZJQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-11(13-5-2-4-12(8-13)10-17)18-15-7-3-6-14(9-15)16(19)20/h2,4-5,8,11,14-15,18H,3,6-7,9H2,1H3,(H,19,20).
What are the key properties of 3-[1-(3-cyanophenyl)ethylamino]cyclohexane-1-carboxylic acid?
3-[1-(3-cyanophenyl)ethylamino]cyclohexane-1-carboxylic acid has a molecular weight of 272.35 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-cyanophenyl)ethylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 65066622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).