2-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propoxy]benzonitrile

C18H24N2O — CID 82752492

IUPAC2-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propoxy]benzonitrile
SMILESN#Cc1ccccc1OCCCN1CCC2CCCCC21
InChIInChI=1S/C18H24N2O/c19-14-16-7-2-4-9-18(16)21-13-5-11-20-12-10-15-6-1-3-8-17(15)20/h2,4,7,9,15,17H,1,3,5-6,8,10-13H2
InChIKeyBTXSHAFAMBMOSW-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.59
Rot. Bonds5

About 2-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propoxy]benzonitrile

2-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propoxy]benzonitrile (PubChem CID 82752492) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propoxy]benzonitrile
PubChem CID82752492
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name2-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propoxy]benzonitrile
SMILESN#Cc1ccccc1OCCCN1CCC2CCCCC21
InChIInChI=1S/C18H24N2O/c19-14-16-7-2-4-9-18(16)21-13-5-11-20-12-10-15-6-1-3-8-17(15)20/h2,4,7,9,15,17H,1,3,5-6,8,10-13H2
InChIKeyBTXSHAFAMBMOSW-UHFFFAOYSA-N
XLogP3.59
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-methylpyrrolidin-1-yl)propoxy]benzonitrile
CID 54882660
[2-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propoxy]phenyl]methanamine
CID 82752031
2-[3-[(3R,4R)-3,4-dimethylpiperidin-1-yl]propoxy]benzonitrile
CID 27186867
2-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]benzonitrile
CID 142658800
2-[2-[2-(hydroxymethyl)azepan-1-yl]ethoxy]benzonitrile
CID 116634750
2-[3-(2-methyl-1,4-oxazepan-4-yl)propoxy]benzonitrile
CID 62988696
2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile
CID 7379961
2-[3-(3-methoxy-4-methylpiperidin-1-yl)propoxy]benzonitrile
CID 102957784
2-[3-(1,4-oxazepan-4-yl)propoxy]benzonitrile
CID 62989022
2-[3-(2-methylmorpholin-4-yl)propoxy]benzonitrile
CID 43288613
2-[3-[cycloheptyl(methyl)amino]propoxy]benzonitrile
CID 43614065
2-[2-(oxolan-2-yl)ethoxy]benzonitrile
CID 65161585

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propoxy]benzonitrile?
The IUPAC name of 2-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propoxy]benzonitrile (CID 82752492) is 2-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propoxy]benzonitrile.
What is the SMILES notation for 2-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propoxy]benzonitrile?
The canonical SMILES for 2-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propoxy]benzonitrile is N#Cc1ccccc1OCCCN1CCC2CCCCC21.
What is the InChIKey of 2-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propoxy]benzonitrile?
The InChIKey is BTXSHAFAMBMOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O/c19-14-16-7-2-4-9-18(16)21-13-5-11-20-12-10-15-6-1-3-8-17(15)20/h2,4,7,9,15,17H,1,3,5-6,8,10-13H2.
What are the key properties of 2-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propoxy]benzonitrile?
2-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propoxy]benzonitrile has a molecular weight of 284.40 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propoxy]benzonitrile is sourced from PubChem (CID 82752492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).