2-[2-[(3-methylnaphthalen-1-yl)amino]ethoxy]propanenitrile

C16H18N2O — CID 167866023

IUPAC2-[2-[(3-methylnaphthalen-1-yl)amino]ethoxy]propanenitrile
SMILESCc1cc(NCCOC(C)C#N)c2ccccc2c1
InChIInChI=1S/C16H18N2O/c1-12-9-14-5-3-4-6-15(14)16(10-12)18-7-8-19-13(2)11-17/h3-6,9-10,13,18H,7-8H2,1-2H3
InChIKeyLIVYMSZDPMCSME-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.49
Rot. Bonds5

About 2-[2-[(3-methylnaphthalen-1-yl)amino]ethoxy]propanenitrile

2-[2-[(3-methylnaphthalen-1-yl)amino]ethoxy]propanenitrile (PubChem CID 167866023) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-[2-[(3-methylnaphthalen-1-yl)amino]ethoxy]propanenitrile.

Molecular Properties

Compound Name2-[2-[(3-methylnaphthalen-1-yl)amino]ethoxy]propanenitrile
PubChem CID167866023
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name2-[2-[(3-methylnaphthalen-1-yl)amino]ethoxy]propanenitrile
SMILESCc1cc(NCCOC(C)C#N)c2ccccc2c1
InChIInChI=1S/C16H18N2O/c1-12-9-14-5-3-4-6-15(14)16(10-12)18-7-8-19-13(2)11-17/h3-6,9-10,13,18H,7-8H2,1-2H3
InChIKeyLIVYMSZDPMCSME-UHFFFAOYSA-N
XLogP3.49
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.49
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 2-[2-[(3-methylnaphthalen-1-yl)amino]ethoxy]propanenitrile?
The IUPAC name of 2-[2-[(3-methylnaphthalen-1-yl)amino]ethoxy]propanenitrile (CID 167866023) is 2-[2-[(3-methylnaphthalen-1-yl)amino]ethoxy]propanenitrile.
What is the SMILES notation for 2-[2-[(3-methylnaphthalen-1-yl)amino]ethoxy]propanenitrile?
The canonical SMILES for 2-[2-[(3-methylnaphthalen-1-yl)amino]ethoxy]propanenitrile is Cc1cc(NCCOC(C)C#N)c2ccccc2c1.
What is the InChIKey of 2-[2-[(3-methylnaphthalen-1-yl)amino]ethoxy]propanenitrile?
The InChIKey is LIVYMSZDPMCSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O/c1-12-9-14-5-3-4-6-15(14)16(10-12)18-7-8-19-13(2)11-17/h3-6,9-10,13,18H,7-8H2,1-2H3.
What are the key properties of 2-[2-[(3-methylnaphthalen-1-yl)amino]ethoxy]propanenitrile?
2-[2-[(3-methylnaphthalen-1-yl)amino]ethoxy]propanenitrile has a molecular weight of 254.33 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-methylnaphthalen-1-yl)amino]ethoxy]propanenitrile is sourced from PubChem (CID 167866023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).