3-[3-[cyclobutyl(2-hydroxyethyl)amino]propoxy]benzonitrile

C16H22N2O2 — CID 102676503

IUPAC3-[3-[cyclobutyl(2-hydroxyethyl)amino]propoxy]benzonitrile
SMILESN#Cc1cccc(OCCCN(CCO)C2CCC2)c1
InChIInChI=1S/C16H22N2O2/c17-13-14-4-1-7-16(12-14)20-11-3-8-18(9-10-19)15-5-2-6-15/h1,4,7,12,15,19H,2-3,5-6,8-11H2
InChIKeyFOTVHNCHTOYYJN-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.17
Rot. Bonds8

About 3-[3-[cyclobutyl(2-hydroxyethyl)amino]propoxy]benzonitrile

3-[3-[cyclobutyl(2-hydroxyethyl)amino]propoxy]benzonitrile (PubChem CID 102676503) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-[3-[cyclobutyl(2-hydroxyethyl)amino]propoxy]benzonitrile.

Molecular Properties

Compound Name3-[3-[cyclobutyl(2-hydroxyethyl)amino]propoxy]benzonitrile
PubChem CID102676503
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-[3-[cyclobutyl(2-hydroxyethyl)amino]propoxy]benzonitrile
SMILESN#Cc1cccc(OCCCN(CCO)C2CCC2)c1
InChIInChI=1S/C16H22N2O2/c17-13-14-4-1-7-16(12-14)20-11-3-8-18(9-10-19)15-5-2-6-15/h1,4,7,12,15,19H,2-3,5-6,8-11H2
InChIKeyFOTVHNCHTOYYJN-UHFFFAOYSA-N
XLogP2.17
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[cyclohexyl-[3-(3-methylphenoxy)propyl]amino]ethanol
CID 60696695
3-(3-cyclopentyloxypropoxy)benzonitrile
CID 43289282
3-[2-[cyclopropyl(methyl)amino]ethoxy]benzonitrile
CID 43288952
3-[2-[cyclobutyl(3-hydroxypropyl)amino]ethoxy]benzoic acid
CID 102863854
3-[2-[methyl-(3-methylcyclohexyl)amino]ethoxy]benzonitrile
CID 60969988
3-[2-[cyclobutyl(2-hydroxyethyl)amino]ethylsulfonyl]benzonitrile
CID 102676606
3-[3-[methyl-[(1R,2S)-2-methylsulfonylcyclopentyl]amino]propoxy]benzonitrile
CID 97061253
3-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzonitrile
CID 63955781
3-[2-[cyclohexyl(2-hydroxyethyl)amino]ethylsulfonyl]benzonitrile
CID 109394834
3-[2-[cyclobutylmethyl(ethyl)amino]ethoxy]benzonitrile
CID 107398684
3-[3-(4-aminophenoxy)propyl-cyclobutylamino]propan-1-ol
CID 102859994
3-[2-(4-methylcyclohexyl)oxyethoxy]benzonitrile
CID 43289475

Frequently Asked Questions

What is the IUPAC name of 3-[3-[cyclobutyl(2-hydroxyethyl)amino]propoxy]benzonitrile?
The IUPAC name of 3-[3-[cyclobutyl(2-hydroxyethyl)amino]propoxy]benzonitrile (CID 102676503) is 3-[3-[cyclobutyl(2-hydroxyethyl)amino]propoxy]benzonitrile.
What is the SMILES notation for 3-[3-[cyclobutyl(2-hydroxyethyl)amino]propoxy]benzonitrile?
The canonical SMILES for 3-[3-[cyclobutyl(2-hydroxyethyl)amino]propoxy]benzonitrile is N#Cc1cccc(OCCCN(CCO)C2CCC2)c1.
What is the InChIKey of 3-[3-[cyclobutyl(2-hydroxyethyl)amino]propoxy]benzonitrile?
The InChIKey is FOTVHNCHTOYYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c17-13-14-4-1-7-16(12-14)20-11-3-8-18(9-10-19)15-5-2-6-15/h1,4,7,12,15,19H,2-3,5-6,8-11H2.
What are the key properties of 3-[3-[cyclobutyl(2-hydroxyethyl)amino]propoxy]benzonitrile?
3-[3-[cyclobutyl(2-hydroxyethyl)amino]propoxy]benzonitrile has a molecular weight of 274.36 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[cyclobutyl(2-hydroxyethyl)amino]propoxy]benzonitrile is sourced from PubChem (CID 102676503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).