4-[[5-(ethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]butanenitrile

C16H22N2O — CID 65454998

IUPAC4-[[5-(ethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]butanenitrile
SMILESCCNC1CCCc2c(OCCCC#N)cccc21
InChIInChI=1S/C16H22N2O/c1-2-18-15-9-5-8-14-13(15)7-6-10-16(14)19-12-4-3-11-17/h6-7,10,15,18H,2-5,8-9,12H2,1H3
InChIKeyLHZKIDFLSRTMNF-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.36
Rot. Bonds6

About 4-[[5-(ethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]butanenitrile

4-[[5-(ethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]butanenitrile (PubChem CID 65454998) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 4-[[5-(ethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]butanenitrile.

Molecular Properties

Compound Name4-[[5-(ethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]butanenitrile
PubChem CID65454998
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name4-[[5-(ethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]butanenitrile
SMILESCCNC1CCCc2c(OCCCC#N)cccc21
InChIInChI=1S/C16H22N2O/c1-2-18-15-9-5-8-14-13(15)7-6-10-16(14)19-12-4-3-11-17/h6-7,10,15,18H,2-5,8-9,12H2,1H3
InChIKeyLHZKIDFLSRTMNF-UHFFFAOYSA-N
XLogP3.36
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-[[5-(ethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]butanenitrile?
The IUPAC name of 4-[[5-(ethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]butanenitrile (CID 65454998) is 4-[[5-(ethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]butanenitrile.
What is the SMILES notation for 4-[[5-(ethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]butanenitrile?
The canonical SMILES for 4-[[5-(ethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]butanenitrile is CCNC1CCCc2c(OCCCC#N)cccc21.
What is the InChIKey of 4-[[5-(ethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]butanenitrile?
The InChIKey is LHZKIDFLSRTMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-2-18-15-9-5-8-14-13(15)7-6-10-16(14)19-12-4-3-11-17/h6-7,10,15,18H,2-5,8-9,12H2,1H3.
What are the key properties of 4-[[5-(ethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]butanenitrile?
4-[[5-(ethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]butanenitrile has a molecular weight of 258.36 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(ethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]butanenitrile is sourced from PubChem (CID 65454998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).