3-[1-(4-phenylcyclohexyl)ethylamino]propanenitrile;hydrochloride

C17H25ClN2 — CID 3031186

IUPAC3-[1-(4-phenylcyclohexyl)ethylamino]propanenitrile;hydrochloride
SMILESCC(NCCC#N)C1CCC(c2ccccc2)CC1.Cl
InChIInChI=1S/C17H24N2.ClH/c1-14(19-13-5-12-18)15-8-10-17(11-9-15)16-6-3-2-4-7-16;/h2-4,6-7,14-15,17,19H,5,8-11,13H2,1H3;1H
InChIKeyJGFMNJVTKPVFKW-UHFFFAOYSA-N
MW292.85 g/mol
LogP4.27
Rot. Bonds5

About 3-[1-(4-phenylcyclohexyl)ethylamino]propanenitrile;hydrochloride

3-[1-(4-phenylcyclohexyl)ethylamino]propanenitrile;hydrochloride (PubChem CID 3031186) has the molecular formula C17H25ClN2 and a molecular weight of 292.85 g/mol. Its IUPAC name is 3-[1-(4-phenylcyclohexyl)ethylamino]propanenitrile;hydrochloride.

Molecular Properties

Compound Name3-[1-(4-phenylcyclohexyl)ethylamino]propanenitrile;hydrochloride
PubChem CID3031186
Molecular FormulaC17H25ClN2
Molecular Weight292.85 g/mol
Exact Mass292.17
IUPAC Name3-[1-(4-phenylcyclohexyl)ethylamino]propanenitrile;hydrochloride
SMILESCC(NCCC#N)C1CCC(c2ccccc2)CC1.Cl
InChIInChI=1S/C17H24N2.ClH/c1-14(19-13-5-12-18)15-8-10-17(11-9-15)16-6-3-2-4-7-16;/h2-4,6-7,14-15,17,19H,5,8-11,13H2,1H3;1H
InChIKeyJGFMNJVTKPVFKW-UHFFFAOYSA-N
XLogP4.27
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.85
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-phenylcyclohexyl)ethylamino]propanenitrile;hydrochloride?
The IUPAC name of 3-[1-(4-phenylcyclohexyl)ethylamino]propanenitrile;hydrochloride (CID 3031186) is 3-[1-(4-phenylcyclohexyl)ethylamino]propanenitrile;hydrochloride.
What is the SMILES notation for 3-[1-(4-phenylcyclohexyl)ethylamino]propanenitrile;hydrochloride?
The canonical SMILES for 3-[1-(4-phenylcyclohexyl)ethylamino]propanenitrile;hydrochloride is CC(NCCC#N)C1CCC(c2ccccc2)CC1.Cl.
What is the InChIKey of 3-[1-(4-phenylcyclohexyl)ethylamino]propanenitrile;hydrochloride?
The InChIKey is JGFMNJVTKPVFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2.ClH/c1-14(19-13-5-12-18)15-8-10-17(11-9-15)16-6-3-2-4-7-16;/h2-4,6-7,14-15,17,19H,5,8-11,13H2,1H3;1H.
What are the key properties of 3-[1-(4-phenylcyclohexyl)ethylamino]propanenitrile;hydrochloride?
3-[1-(4-phenylcyclohexyl)ethylamino]propanenitrile;hydrochloride has a molecular weight of 292.85 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-phenylcyclohexyl)ethylamino]propanenitrile;hydrochloride is sourced from PubChem (CID 3031186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).