2-(4-aminocyclohexyl)oxybenzonitrile;hydrochloride

C13H17ClN2O — CID 54592821

IUPAC2-(4-aminocyclohexyl)oxybenzonitrile;hydrochloride
SMILESCl.N#Cc1ccccc1OC1CCC(N)CC1
InChIInChI=1S/C13H16N2O.ClH/c14-9-10-3-1-2-4-13(10)16-12-7-5-11(15)6-8-12;/h1-4,11-12H,5-8,15H2;1H
InChIKeyGKAPKNJIIFYMRD-UHFFFAOYSA-N
MW252.74 g/mol
LogP2.63
Rot. Bonds2

About 2-(4-aminocyclohexyl)oxybenzonitrile;hydrochloride

2-(4-aminocyclohexyl)oxybenzonitrile;hydrochloride (PubChem CID 54592821) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is 2-(4-aminocyclohexyl)oxybenzonitrile;hydrochloride.

Molecular Properties

Compound Name2-(4-aminocyclohexyl)oxybenzonitrile;hydrochloride
PubChem CID54592821
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name2-(4-aminocyclohexyl)oxybenzonitrile;hydrochloride
SMILESCl.N#Cc1ccccc1OC1CCC(N)CC1
InChIInChI=1S/C13H16N2O.ClH/c14-9-10-3-1-2-4-13(10)16-12-7-5-11(15)6-8-12;/h1-4,11-12H,5-8,15H2;1H
InChIKeyGKAPKNJIIFYMRD-UHFFFAOYSA-N
XLogP2.63
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminocyclohexyl)oxybenzonitrile;hydrochloride?
The IUPAC name of 2-(4-aminocyclohexyl)oxybenzonitrile;hydrochloride (CID 54592821) is 2-(4-aminocyclohexyl)oxybenzonitrile;hydrochloride.
What is the SMILES notation for 2-(4-aminocyclohexyl)oxybenzonitrile;hydrochloride?
The canonical SMILES for 2-(4-aminocyclohexyl)oxybenzonitrile;hydrochloride is Cl.N#Cc1ccccc1OC1CCC(N)CC1.
What is the InChIKey of 2-(4-aminocyclohexyl)oxybenzonitrile;hydrochloride?
The InChIKey is GKAPKNJIIFYMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O.ClH/c14-9-10-3-1-2-4-13(10)16-12-7-5-11(15)6-8-12;/h1-4,11-12H,5-8,15H2;1H.
What are the key properties of 2-(4-aminocyclohexyl)oxybenzonitrile;hydrochloride?
2-(4-aminocyclohexyl)oxybenzonitrile;hydrochloride has a molecular weight of 252.74 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminocyclohexyl)oxybenzonitrile;hydrochloride is sourced from PubChem (CID 54592821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).